The structure described by Li3Ni(OF)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(5), one O(7), one F(3), and one F(7) atom to form LiO4F2 octahedra that share  a cornercorner with one Ni(2)O4F2 octahedra,  a cornercorner with one Ni(4)O4F2 octahedra, corners with two equivalent Li(11)O2F4 octahedra, corners with two equivalent Li(12)O2F4 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(7)O2F4 octahedra, and edges with two equivalent Li(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(6), one O(8), one F(4), and one F(8) atom to form LiO4F2 octahedra that share  a cornercorner with one Ni(2)O4F2 octahedra,  a cornercorner with one Ni(4)O4F2 octahedra, corners with two equivalent Li(11)O2F4 octahedra, corners with two equivalent Li(12)O2F4 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(8)O2F4 octahedra, and edges with two equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(5) atom to form LiO4F2 octahedra that share  a cornercorner with one Ni(1)O4F2 octahedra,  a cornercorner with one Ni(3)O4F2 octahedra, corners with two equivalent Li(10)O2F4 octahedra, corners with two equivalent Li(9)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(5)O2F4 octahedra, and edges with two equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), one O(5), one O(7), one F(2), and one F(6) atom to form LiO4F2 octahedra that share  a cornercorner with one Ni(1)O4F2 octahedra,  a cornercorner with one Ni(3)O4F2 octahedra, corners with two equivalent Li(10)O2F4 octahedra, corners with two equivalent Li(9)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(6)O2F4 octahedra, and edges with two equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one F(1), one F(3), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(11)O2F4 octahedra,  a cornercorner with one Li(12)O2F4 octahedra, corners with two equivalent Ni(2)O4F2 octahedra, corners with two equivalent Ni(4)O4F2 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra, edges with two equivalent Li(7)O2F4 octahedra, and edges with two equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the sixth Li site, Li(6) is bonded to one O(2), one O(4), one F(2), one F(4), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(11)O2F4 octahedra,  a cornercorner with one Li(12)O2F4 octahedra, corners with two equivalent Ni(2)O4F2 octahedra, corners with two equivalent Ni(4)O4F2 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra, edges with two equivalent Li(8)O2F4 octahedra, and edges with two equivalent Li(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the seventh Li site, Li(7) is bonded to one O(5), one O(7), one F(1), one F(3), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(10)O2F4 octahedra,  a cornercorner with one Li(9)O2F4 octahedra, corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent Ni(3)O4F2 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(5)O2F4 octahedra, and edges with two equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the eighth Li site, Li(8) is bonded to one O(6), one O(8), one F(2), one F(4), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(10)O2F4 octahedra,  a cornercorner with one Li(9)O2F4 octahedra, corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent Ni(3)O4F2 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(6)O2F4 octahedra, and edges with two equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the ninth Li site, Li(9) is bonded to one O(5), one O(8), one F(2), one F(4), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(7)O2F4 octahedra,  a cornercorner with one Li(8)O2F4 octahedra, corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Li(4)O4F2 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra, edges with two equivalent Li(11)O2F4 octahedra, and edges with two equivalent Ni(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the tenth Li site, Li(10) is bonded to one O(6), one O(7), one F(1), one F(3), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(7)O2F4 octahedra,  a cornercorner with one Li(8)O2F4 octahedra, corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Li(4)O4F2 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra, edges with two equivalent Li(12)O2F4 octahedra, and edges with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the eleventh Li site, Li(11) is bonded to one O(1), one O(4), one F(2), one F(4), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(5)O2F4 octahedra,  a cornercorner with one Li(6)O2F4 octahedra, corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Li(2)O4F2 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(9)O2F4 octahedra, and edges with two equivalent Ni(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the twelfth Li site, Li(12) is bonded to one O(2), one O(3), one F(1), one F(3), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(5)O2F4 octahedra,  a cornercorner with one Li(6)O2F4 octahedra, corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Li(2)O4F2 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(10)O2F4 octahedra, and edges with two equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), one O(5), one O(8), one F(1), and one F(6) atom to form NiO4F2 octahedra that share  a cornercorner with one Li(3)O4F2 octahedra,  a cornercorner with one Li(4)O4F2 octahedra, corners with two equivalent Li(7)O2F4 octahedra, corners with two equivalent Li(8)O2F4 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra, edges with two equivalent Li(12)O2F4 octahedra, and edges with two equivalent Ni(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), one O(6), one O(7), one F(3), and one F(8) atom to form NiO4F2 octahedra that share  a cornercorner with one Li(1)O4F2 octahedra,  a cornercorner with one Li(2)O4F2 octahedra, corners with two equivalent Li(5)O2F4 octahedra, corners with two equivalent Li(6)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra, edges with two equivalent Li(10)O2F4 octahedra, and edges with two equivalent Ni(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), one O(6), one O(7), one F(2), and one F(5) atom to form NiO4F2 octahedra that share  a cornercorner with one Li(3)O4F2 octahedra,  a cornercorner with one Li(4)O4F2 octahedra, corners with two equivalent Li(7)O2F4 octahedra, corners with two equivalent Li(8)O2F4 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra, edges with two equivalent Li(11)O2F4 octahedra, and edges with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Ni site, Ni(4) is bonded to one O(2), one O(3), one O(5), one O(8), one F(4), and one F(7) atom to form NiO4F2 octahedra that share  a cornercorner with one Li(1)O4F2 octahedra,  a cornercorner with one Li(2)O4F2 octahedra, corners with two equivalent Li(5)O2F4 octahedra, corners with two equivalent Li(6)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra, edges with two equivalent Li(9)O2F4 octahedra, and edges with two equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(11), one Li(2), one Li(3), one Li(5), one Ni(2), and one Ni(3) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(4)Li4Ni2 octahedra, corners with two equivalent F(3)Li5Ni octahedra, corners with two equivalent F(4)Li5Ni octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(6)Li4Ni2 octahedra, and edges with two equivalent F(5)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second O site, O(2) is bonded to one Li(1), one Li(12), one Li(4), one Li(6), one Ni(1), and one Ni(4) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(4)Li4Ni2 octahedra, corners with two equivalent F(3)Li5Ni octahedra, corners with two equivalent F(4)Li5Ni octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(5)Li4Ni2 octahedra, and edges with two equivalent F(6)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(12), one Li(2), one Li(3), one Li(5), one Ni(1), and one Ni(4) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(1)Li4Ni2 octahedra,  a cornercorner with one O(2)Li4Ni2 octahedra, corners with two equivalent F(7)Li5Ni octahedra, corners with two equivalent F(8)Li5Ni octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra, edges with two equivalent O(8)Li4Ni2 octahedra, and edges with two equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(11), one Li(4), one Li(6), one Ni(2), and one Ni(3) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(1)Li4Ni2 octahedra,  a cornercorner with one O(2)Li4Ni2 octahedra, corners with two equivalent F(7)Li5Ni octahedra, corners with two equivalent F(8)Li5Ni octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra, edges with two equivalent O(7)Li4Ni2 octahedra, and edges with two equivalent F(2)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Li(7), one Li(9), one Ni(1), and one Ni(4) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(7)Li4Ni2 octahedra,  a cornercorner with one O(8)Li4Ni2 octahedra, corners with two equivalent F(1)Li5Ni octahedra, corners with two equivalent F(2)Li5Ni octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra, edges with two equivalent O(2)Li4Ni2 octahedra, and edges with two equivalent F(7)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(10), one Li(2), one Li(3), one Li(8), one Ni(2), and one Ni(3) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(7)Li4Ni2 octahedra,  a cornercorner with one O(8)Li4Ni2 octahedra, corners with two equivalent F(1)Li5Ni octahedra, corners with two equivalent F(2)Li5Ni octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra, edges with two equivalent O(1)Li4Ni2 octahedra, and edges with two equivalent F(8)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the seventh O site, O(7) is bonded to one Li(1), one Li(10), one Li(4), one Li(7), one Ni(2), and one Ni(3) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(5)Li4Ni2 octahedra,  a cornercorner with one O(6)Li4Ni2 octahedra, corners with two equivalent F(5)Li5Ni octahedra, corners with two equivalent F(6)Li5Ni octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(4)Li4Ni2 octahedra, and edges with two equivalent F(3)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(8), one Li(9), one Ni(1), and one Ni(4) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(5)Li4Ni2 octahedra,  a cornercorner with one O(6)Li4Ni2 octahedra, corners with two equivalent F(5)Li5Ni octahedra, corners with two equivalent F(6)Li5Ni octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, and edges with two equivalent F(4)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are eight inequivalent F sites. In the first F site, F(1) is bonded to one Li(10), one Li(12), one Li(3), one Li(5), one Li(7), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one F(5)Li5Ni octahedra,  a cornercorner with one F(6)Li5Ni octahedra, corners with two equivalent O(5)Li4Ni2 octahedra, corners with two equivalent O(6)Li4Ni2 octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, and edges with two equivalent F(3)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second F site, F(2) is bonded to one Li(11), one Li(4), one Li(6), one Li(8), one Li(9), and one Ni(3) atom to form FLi5Ni octahedra that share  a cornercorner with one F(5)Li5Ni octahedra,  a cornercorner with one F(6)Li5Ni octahedra, corners with two equivalent O(5)Li4Ni2 octahedra, corners with two equivalent O(6)Li4Ni2 octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(4)Li4Ni2 octahedra, and edges with two equivalent F(4)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third F site, F(3) is bonded to one Li(1), one Li(10), one Li(12), one Li(5), one Li(7), and one Ni(2) atom to form FLi5Ni octahedra that share  a cornercorner with one F(7)Li5Ni octahedra,  a cornercorner with one F(8)Li5Ni octahedra, corners with two equivalent O(1)Li4Ni2 octahedra, corners with two equivalent O(2)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(7)Li4Ni2 octahedra, and edges with two equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth F site, F(4) is bonded to one Li(11), one Li(2), one Li(6), one Li(8), one Li(9), and one Ni(4) atom to form FLi5Ni octahedra that share  a cornercorner with one F(7)Li5Ni octahedra,  a cornercorner with one F(8)Li5Ni octahedra, corners with two equivalent O(1)Li4Ni2 octahedra, corners with two equivalent O(2)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(8)Li4Ni2 octahedra, and edges with two equivalent F(2)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fifth F site, F(5) is bonded to one Li(11), one Li(3), one Li(5), one Li(7), one Li(9), and one Ni(3) atom to form FLi5Ni octahedra that share  a cornercorner with one F(1)Li5Ni octahedra,  a cornercorner with one F(2)Li5Ni octahedra, corners with two equivalent O(7)Li4Ni2 octahedra, corners with two equivalent O(8)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra, edges with two equivalent O(1)Li4Ni2 octahedra, and edges with two equivalent F(7)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the sixth F site, F(6) is bonded to one Li(10), one Li(12), one Li(4), one Li(6), one Li(8), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one F(1)Li5Ni octahedra,  a cornercorner with one F(2)Li5Ni octahedra, corners with two equivalent O(7)Li4Ni2 octahedra, corners with two equivalent O(8)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra, edges with two equivalent O(2)Li4Ni2 octahedra, and edges with two equivalent F(8)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the seventh F site, F(7) is bonded to one Li(1), one Li(11), one Li(5), one Li(7), one Li(9), and one Ni(4) atom to form FLi5Ni octahedra that share  a cornercorner with one F(3)Li5Ni octahedra,  a cornercorner with one F(4)Li5Ni octahedra, corners with two equivalent O(3)Li4Ni2 octahedra, corners with two equivalent O(4)Li4Ni2 octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra, edges with two equivalent O(5)Li4Ni2 octahedra, and edges with two equivalent F(5)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the eighth F site, F(8) is bonded to one Li(10), one Li(12), one Li(2), one Li(6), one Li(8), and one Ni(2) atom to form FLi5Ni octahedra that share  a cornercorner with one F(3)Li5Ni octahedra,  a cornercorner with one F(4)Li5Ni octahedra, corners with two equivalent O(3)Li4Ni2 octahedra, corners with two equivalent O(4)Li4Ni2 octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra, edges with two equivalent O(6)Li4Ni2 octahedra, and edges with two equivalent F(6)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-6°. is represented by the CIF card [CIF]
data_Li3Ni(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.018
_cell_length_b   5.047
_cell_length_c   5.888
_cell_angle_alpha   90.053
_cell_angle_beta   90.028
_cell_angle_gamma   72.136
_symmetry_Int_Tables_number   1
_cell_volume   141.947
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  F  F0  1  0.996  0.749  0.623  1.0
  F  F1  1  0.496  0.750  0.376  1.0
  F  F2  1  0.504  0.251  0.623  1.0
  F  F3  1  0.003  0.251  0.377  1.0
  Li  Li4  1  0.749  0.500  0.117  1.0
  Li  Li5  1  0.250  0.500  0.883  1.0
  Li  Li6  1  0.749  0.501  0.638  1.0
  Li  Li7  1  0.250  0.500  0.362  1.0
  Li  Li8  1  0.750  1.000  0.371  1.0
  Li  Li9  1  0.250  1.000  0.629  1.0
  Ni  Ni10  1  0.750  0.999  0.897  1.0
  Ni  Ni11  1  0.249  0.001  0.103  1.0
  O  O12  1  0.987  0.229  0.882  1.0
  O  O13  1  0.514  0.771  0.881  1.0
  O  O14  1  0.487  0.229  0.118  1.0
  O  O15  1  0.014  0.770  0.118  1.0
[/CIF]
.
The structure described by Li3Ni(OF)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(5), one O(7), one F(3), and one F(7) atom to form LiO4F2 octahedra that share  a cornercorner with one Ni(2)O4F2 octahedra,  a cornercorner with one Ni(4)O4F2 octahedra, corners with two equivalent Li(11)O2F4 octahedra, corners with two equivalent Li(12)O2F4 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(7)O2F4 octahedra, and edges with two equivalent Li(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(6), one O(8), one F(4), and one F(8) atom to form LiO4F2 octahedra that share  a cornercorner with one Ni(2)O4F2 octahedra,  a cornercorner with one Ni(4)O4F2 octahedra, corners with two equivalent Li(11)O2F4 octahedra, corners with two equivalent Li(12)O2F4 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(8)O2F4 octahedra, and edges with two equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(5) atom to form LiO4F2 octahedra that share  a cornercorner with one Ni(1)O4F2 octahedra,  a cornercorner with one Ni(3)O4F2 octahedra, corners with two equivalent Li(10)O2F4 octahedra, corners with two equivalent Li(9)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(5)O2F4 octahedra, and edges with two equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), one O(5), one O(7), one F(2), and one F(6) atom to form LiO4F2 octahedra that share  a cornercorner with one Ni(1)O4F2 octahedra,  a cornercorner with one Ni(3)O4F2 octahedra, corners with two equivalent Li(10)O2F4 octahedra, corners with two equivalent Li(9)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(6)O2F4 octahedra, and edges with two equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one F(1), one F(3), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(11)O2F4 octahedra,  a cornercorner with one Li(12)O2F4 octahedra, corners with two equivalent Ni(2)O4F2 octahedra, corners with two equivalent Ni(4)O4F2 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra, edges with two equivalent Li(7)O2F4 octahedra, and edges with two equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the sixth Li site, Li(6) is bonded to one O(2), one O(4), one F(2), one F(4), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(11)O2F4 octahedra,  a cornercorner with one Li(12)O2F4 octahedra, corners with two equivalent Ni(2)O4F2 octahedra, corners with two equivalent Ni(4)O4F2 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra, edges with two equivalent Li(8)O2F4 octahedra, and edges with two equivalent Li(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the seventh Li site, Li(7) is bonded to one O(5), one O(7), one F(1), one F(3), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(10)O2F4 octahedra,  a cornercorner with one Li(9)O2F4 octahedra, corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent Ni(3)O4F2 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(5)O2F4 octahedra, and edges with two equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the eighth Li site, Li(8) is bonded to one O(6), one O(8), one F(2), one F(4), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(10)O2F4 octahedra,  a cornercorner with one Li(9)O2F4 octahedra, corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent Ni(3)O4F2 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(6)O2F4 octahedra, and edges with two equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the ninth Li site, Li(9) is bonded to one O(5), one O(8), one F(2), one F(4), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(7)O2F4 octahedra,  a cornercorner with one Li(8)O2F4 octahedra, corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Li(4)O4F2 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra, edges with two equivalent Li(11)O2F4 octahedra, and edges with two equivalent Ni(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the tenth Li site, Li(10) is bonded to one O(6), one O(7), one F(1), one F(3), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(7)O2F4 octahedra,  a cornercorner with one Li(8)O2F4 octahedra, corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Li(4)O4F2 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Ni(1)O4F2 octahedra,  an edgeedge with one Ni(3)O4F2 octahedra, edges with two equivalent Li(12)O2F4 octahedra, and edges with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the eleventh Li site, Li(11) is bonded to one O(1), one O(4), one F(2), one F(4), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(5)O2F4 octahedra,  a cornercorner with one Li(6)O2F4 octahedra, corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Li(2)O4F2 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(9)O2F4 octahedra, and edges with two equivalent Ni(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the twelfth Li site, Li(12) is bonded to one O(2), one O(3), one F(1), one F(3), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(5)O2F4 octahedra,  a cornercorner with one Li(6)O2F4 octahedra, corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Li(2)O4F2 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra,  an edgeedge with one Ni(4)O4F2 octahedra, edges with two equivalent Li(10)O2F4 octahedra, and edges with two equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), one O(5), one O(8), one F(1), and one F(6) atom to form NiO4F2 octahedra that share  a cornercorner with one Li(3)O4F2 octahedra,  a cornercorner with one Li(4)O4F2 octahedra, corners with two equivalent Li(7)O2F4 octahedra, corners with two equivalent Li(8)O2F4 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra, edges with two equivalent Li(12)O2F4 octahedra, and edges with two equivalent Ni(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), one O(6), one O(7), one F(3), and one F(8) atom to form NiO4F2 octahedra that share  a cornercorner with one Li(1)O4F2 octahedra,  a cornercorner with one Li(2)O4F2 octahedra, corners with two equivalent Li(5)O2F4 octahedra, corners with two equivalent Li(6)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra, edges with two equivalent Li(10)O2F4 octahedra, and edges with two equivalent Ni(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), one O(6), one O(7), one F(2), and one F(5) atom to form NiO4F2 octahedra that share  a cornercorner with one Li(3)O4F2 octahedra,  a cornercorner with one Li(4)O4F2 octahedra, corners with two equivalent Li(7)O2F4 octahedra, corners with two equivalent Li(8)O2F4 octahedra,  an edgeedge with one Li(10)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(9)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra, edges with two equivalent Li(11)O2F4 octahedra, and edges with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Ni site, Ni(4) is bonded to one O(2), one O(3), one O(5), one O(8), one F(4), and one F(7) atom to form NiO4F2 octahedra that share  a cornercorner with one Li(1)O4F2 octahedra,  a cornercorner with one Li(2)O4F2 octahedra, corners with two equivalent Li(5)O2F4 octahedra, corners with two equivalent Li(6)O2F4 octahedra,  an edgeedge with one Li(11)O2F4 octahedra,  an edgeedge with one Li(12)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one Li(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F2 octahedra,  an edgeedge with one Li(3)O4F2 octahedra,  an edgeedge with one Li(4)O4F2 octahedra, edges with two equivalent Li(9)O2F4 octahedra, and edges with two equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(11), one Li(2), one Li(3), one Li(5), one Ni(2), and one Ni(3) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(4)Li4Ni2 octahedra, corners with two equivalent F(3)Li5Ni octahedra, corners with two equivalent F(4)Li5Ni octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(6)Li4Ni2 octahedra, and edges with two equivalent F(5)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second O site, O(2) is bonded to one Li(1), one Li(12), one Li(4), one Li(6), one Ni(1), and one Ni(4) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(4)Li4Ni2 octahedra, corners with two equivalent F(3)Li5Ni octahedra, corners with two equivalent F(4)Li5Ni octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(5)Li4Ni2 octahedra, and edges with two equivalent F(6)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(12), one Li(2), one Li(3), one Li(5), one Ni(1), and one Ni(4) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(1)Li4Ni2 octahedra,  a cornercorner with one O(2)Li4Ni2 octahedra, corners with two equivalent F(7)Li5Ni octahedra, corners with two equivalent F(8)Li5Ni octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra, edges with two equivalent O(8)Li4Ni2 octahedra, and edges with two equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(11), one Li(4), one Li(6), one Ni(2), and one Ni(3) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(1)Li4Ni2 octahedra,  a cornercorner with one O(2)Li4Ni2 octahedra, corners with two equivalent F(7)Li5Ni octahedra, corners with two equivalent F(8)Li5Ni octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra, edges with two equivalent O(7)Li4Ni2 octahedra, and edges with two equivalent F(2)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Li(7), one Li(9), one Ni(1), and one Ni(4) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(7)Li4Ni2 octahedra,  a cornercorner with one O(8)Li4Ni2 octahedra, corners with two equivalent F(1)Li5Ni octahedra, corners with two equivalent F(2)Li5Ni octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra, edges with two equivalent O(2)Li4Ni2 octahedra, and edges with two equivalent F(7)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(10), one Li(2), one Li(3), one Li(8), one Ni(2), and one Ni(3) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(7)Li4Ni2 octahedra,  a cornercorner with one O(8)Li4Ni2 octahedra, corners with two equivalent F(1)Li5Ni octahedra, corners with two equivalent F(2)Li5Ni octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra, edges with two equivalent O(1)Li4Ni2 octahedra, and edges with two equivalent F(8)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the seventh O site, O(7) is bonded to one Li(1), one Li(10), one Li(4), one Li(7), one Ni(2), and one Ni(3) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(5)Li4Ni2 octahedra,  a cornercorner with one O(6)Li4Ni2 octahedra, corners with two equivalent F(5)Li5Ni octahedra, corners with two equivalent F(6)Li5Ni octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(4)Li4Ni2 octahedra, and edges with two equivalent F(3)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(8), one Li(9), one Ni(1), and one Ni(4) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(5)Li4Ni2 octahedra,  a cornercorner with one O(6)Li4Ni2 octahedra, corners with two equivalent F(5)Li5Ni octahedra, corners with two equivalent F(6)Li5Ni octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, and edges with two equivalent F(4)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are eight inequivalent F sites. In the first F site, F(1) is bonded to one Li(10), one Li(12), one Li(3), one Li(5), one Li(7), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one F(5)Li5Ni octahedra,  a cornercorner with one F(6)Li5Ni octahedra, corners with two equivalent O(5)Li4Ni2 octahedra, corners with two equivalent O(6)Li4Ni2 octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, and edges with two equivalent F(3)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second F site, F(2) is bonded to one Li(11), one Li(4), one Li(6), one Li(8), one Li(9), and one Ni(3) atom to form FLi5Ni octahedra that share  a cornercorner with one F(5)Li5Ni octahedra,  a cornercorner with one F(6)Li5Ni octahedra, corners with two equivalent O(5)Li4Ni2 octahedra, corners with two equivalent O(6)Li4Ni2 octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(4)Li4Ni2 octahedra, and edges with two equivalent F(4)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third F site, F(3) is bonded to one Li(1), one Li(10), one Li(12), one Li(5), one Li(7), and one Ni(2) atom to form FLi5Ni octahedra that share  a cornercorner with one F(7)Li5Ni octahedra,  a cornercorner with one F(8)Li5Ni octahedra, corners with two equivalent O(1)Li4Ni2 octahedra, corners with two equivalent O(2)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(7)Li4Ni2 octahedra, and edges with two equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth F site, F(4) is bonded to one Li(11), one Li(2), one Li(6), one Li(8), one Li(9), and one Ni(4) atom to form FLi5Ni octahedra that share  a cornercorner with one F(7)Li5Ni octahedra,  a cornercorner with one F(8)Li5Ni octahedra, corners with two equivalent O(1)Li4Ni2 octahedra, corners with two equivalent O(2)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(5)Li5Ni octahedra,  an edgeedge with one F(6)Li5Ni octahedra,  an edgeedge with one F(7)Li5Ni octahedra,  an edgeedge with one F(8)Li5Ni octahedra, edges with two equivalent O(8)Li4Ni2 octahedra, and edges with two equivalent F(2)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fifth F site, F(5) is bonded to one Li(11), one Li(3), one Li(5), one Li(7), one Li(9), and one Ni(3) atom to form FLi5Ni octahedra that share  a cornercorner with one F(1)Li5Ni octahedra,  a cornercorner with one F(2)Li5Ni octahedra, corners with two equivalent O(7)Li4Ni2 octahedra, corners with two equivalent O(8)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra, edges with two equivalent O(1)Li4Ni2 octahedra, and edges with two equivalent F(7)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the sixth F site, F(6) is bonded to one Li(10), one Li(12), one Li(4), one Li(6), one Li(8), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one F(1)Li5Ni octahedra,  a cornercorner with one F(2)Li5Ni octahedra, corners with two equivalent O(7)Li4Ni2 octahedra, corners with two equivalent O(8)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra,  an edgeedge with one O(4)Li4Ni2 octahedra,  an edgeedge with one O(5)Li4Ni2 octahedra,  an edgeedge with one O(6)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra, edges with two equivalent O(2)Li4Ni2 octahedra, and edges with two equivalent F(8)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the seventh F site, F(7) is bonded to one Li(1), one Li(11), one Li(5), one Li(7), one Li(9), and one Ni(4) atom to form FLi5Ni octahedra that share  a cornercorner with one F(3)Li5Ni octahedra,  a cornercorner with one F(4)Li5Ni octahedra, corners with two equivalent O(3)Li4Ni2 octahedra, corners with two equivalent O(4)Li4Ni2 octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra, edges with two equivalent O(5)Li4Ni2 octahedra, and edges with two equivalent F(5)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the eighth F site, F(8) is bonded to one Li(10), one Li(12), one Li(2), one Li(6), one Li(8), and one Ni(2) atom to form FLi5Ni octahedra that share  a cornercorner with one F(3)Li5Ni octahedra,  a cornercorner with one F(4)Li5Ni octahedra, corners with two equivalent O(3)Li4Ni2 octahedra, corners with two equivalent O(4)Li4Ni2 octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra,  an edgeedge with one O(2)Li4Ni2 octahedra,  an edgeedge with one O(7)Li4Ni2 octahedra,  an edgeedge with one O(8)Li4Ni2 octahedra,  an edgeedge with one F(1)Li5Ni octahedra,  an edgeedge with one F(2)Li5Ni octahedra,  an edgeedge with one F(3)Li5Ni octahedra,  an edgeedge with one F(4)Li5Ni octahedra, edges with two equivalent O(6)Li4Ni2 octahedra, and edges with two equivalent F(6)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-6°. is represented by the CIF card [CIF]
data_Li3Ni(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.018
_cell_length_b   5.047
_cell_length_c   5.888
_cell_angle_alpha   90.053
_cell_angle_beta   90.028
_cell_angle_gamma   72.136
_symmetry_Int_Tables_number   1
_cell_volume   141.947
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  F  F0  1  0.996  0.749  0.623  1.0
  F  F1  1  0.496  0.750  0.376  1.0
  F  F2  1  0.504  0.251  0.623  1.0
  F  F3  1  0.003  0.251  0.377  1.0
  Li  Li4  1  0.749  0.500  0.117  1.0
  Li  Li5  1  0.250  0.500  0.883  1.0
  Li  Li6  1  0.749  0.501  0.638  1.0
  Li  Li7  1  0.250  0.500  0.362  1.0
  Li  Li8  1  0.750  1.000  0.371  1.0
  Li  Li9  1  0.250  1.000  0.629  1.0
  Ni  Ni10  1  0.750  0.999  0.897  1.0
  Ni  Ni11  1  0.249  0.001  0.103  1.0
  O  O12  1  0.987  0.229  0.882  1.0
  O  O13  1  0.514  0.771  0.881  1.0
  O  O14  1  0.487  0.229  0.118  1.0
  O  O15  1  0.014  0.770  0.118  1.0
[/CIF]
.