The crystal structure described by Li4Ti2Ni5O12 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth Li site, Li(4) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Ni site, Ni(3) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fifth Ni site, Ni(5) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(3)Li2TiNi2 square pyramid,  a cornercorner with one O(11)LiTiNi3 square pyramid, corners with two equivalent O(12)Li2TiNi2 square pyramids, corners with two equivalent O(2)LiTiNi3 square pyramids,  an edgeedge with one O(10)Li2TiNi3 octahedra,  an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2TiNi2 square pyramid, and  an edgeedge with one O(3)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles range from 3-8°. In the second O site, O(2) is bonded to one Li(2), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLiTiNi3 square pyramids that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2TiNi2 square pyramid,  a cornercorner with one O(4)LiTiNi3 square pyramid, corners with two equivalent O(1)Li2TiNi2 square pyramids, corners with two equivalent O(11)LiTiNi3 square pyramids,  an edgeedge with one O(5)Li2TiNi3 octahedra,  an edgeedge with one O(7)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra,  an edgeedge with one O(11)LiTiNi3 square pyramid, and  an edgeedge with one O(4)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 5-9°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi2TiNi2 square pyramids that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2TiNi2 square pyramid,  a cornercorner with one O(11)LiTiNi3 square pyramid, corners with two equivalent O(12)Li2TiNi2 square pyramids, corners with two equivalent O(4)LiTiNi3 square pyramids,  an edgeedge with one O(5)Li2TiNi3 octahedra,  an edgeedge with one O(7)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2TiNi2 square pyramid, and  an edgeedge with one O(12)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles range from 4-12°. In the fourth O site, O(4) is bonded to one Li(1), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLiTiNi3 square pyramids that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2TiNi2 square pyramid,  a cornercorner with one O(2)LiTiNi3 square pyramid, corners with two equivalent O(3)Li2TiNi2 square pyramids, corners with two equivalent O(11)LiTiNi3 square pyramids,  an edgeedge with one O(10)Li2TiNi3 octahedra,  an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra,  an edgeedge with one O(11)LiTiNi3 square pyramid, and  an edgeedge with one O(2)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLi2TiNi3 octahedra that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2TiNi2 square pyramid,  a cornercorner with one O(2)LiTiNi3 square pyramid,  a cornercorner with one O(4)LiTiNi3 square pyramid,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra,  an edgeedge with one O(3)Li2TiNi2 square pyramid,  an edgeedge with one O(2)LiTiNi3 square pyramid, edges with two equivalent O(11)LiTiNi3 square pyramids, and edges with two equivalent O(4)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-12°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi3TiNi2 octahedra that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2TiNi2 square pyramid,  a cornercorner with one O(3)Li2TiNi2 square pyramid,  a cornercorner with one O(11)LiTiNi3 square pyramid,  an edgeedge with one O(5)Li2TiNi3 octahedra,  an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2TiNi2 square pyramid,  an edgeedge with one O(4)LiTiNi3 square pyramid, edges with two equivalent O(12)Li2TiNi2 square pyramids, and edges with two equivalent O(3)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi3TiNi2 octahedra that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2TiNi2 square pyramid,  a cornercorner with one O(3)Li2TiNi2 square pyramid,  a cornercorner with one O(11)LiTiNi3 square pyramid,  an edgeedge with one O(10)Li2TiNi3 octahedra,  an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra,  an edgeedge with one O(3)Li2TiNi2 square pyramid,  an edgeedge with one O(2)LiTiNi3 square pyramid, edges with two equivalent O(1)Li2TiNi2 square pyramids, and edges with two equivalent O(12)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi3TiNi2 octahedra that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2TiNi2 square pyramid,  a cornercorner with one O(2)LiTiNi3 square pyramid,  a cornercorner with one O(4)LiTiNi3 square pyramid,  an edgeedge with one O(10)Li2TiNi3 octahedra,  an edgeedge with one O(5)Li2TiNi3 octahedra,  an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2TiNi2 square pyramid, edges with two equivalent O(1)Li2TiNi2 square pyramids, and edges with two equivalent O(3)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2TiNi2 square pyramid,  a cornercorner with one O(3)Li2TiNi2 square pyramid,  a cornercorner with one O(11)LiTiNi3 square pyramid,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(7)Li3TiNi2 octahedra,  an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra,  an edgeedge with one O(11)LiTiNi3 square pyramid, edges with two equivalent O(2)LiTiNi3 square pyramids, and edges with two equivalent O(4)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2TiNi2 square pyramid,  a cornercorner with one O(2)LiTiNi3 square pyramid,  a cornercorner with one O(4)LiTiNi3 square pyramid,  an edgeedge with one O(7)Li3TiNi2 octahedra,  an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra,  an edgeedge with one O(1)Li2TiNi2 square pyramid,  an edgeedge with one O(4)LiTiNi3 square pyramid, edges with two equivalent O(11)LiTiNi3 square pyramids, and edges with two equivalent O(2)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLiTiNi3 square pyramids that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2TiNi2 square pyramid,  a cornercorner with one O(3)Li2TiNi2 square pyramid, corners with two equivalent O(2)LiTiNi3 square pyramids, corners with two equivalent O(4)LiTiNi3 square pyramids,  an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra,  an edgeedge with one O(12)Li2TiNi2 square pyramid,  an edgeedge with one O(2)LiTiNi3 square pyramid, and  an edgeedge with one O(4)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 5-11°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi2TiNi2 square pyramids that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(2)LiTiNi3 square pyramid,  a cornercorner with one O(4)LiTiNi3 square pyramid, corners with two equivalent O(1)Li2TiNi2 square pyramids, corners with two equivalent O(3)Li2TiNi2 square pyramids,  an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2TiNi2 square pyramid,  an edgeedge with one O(3)Li2TiNi2 square pyramid, and  an edgeedge with one O(11)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti2Ni5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.935
_cell_length_b   5.008
_cell_length_c   9.847
_cell_angle_alpha   78.645
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.969
_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
  Li  Li0  1  0.926  0.004  0.737  1.0
  Li  Li1  1  0.932  0.502  0.261  1.0
  Li  Li2  1  0.581  0.757  0.502  1.0
  Li  Li3  1  0.426  0.996  0.263  1.0
  Li  Li4  1  0.578  0.497  0.255  1.0
  Li  Li5  1  0.432  0.498  0.739  1.0
  Li  Li6  1  0.081  0.243  0.498  1.0
  Li  Li7  1  0.078  0.503  0.745  1.0
  Ti  Ti8  1  0.741  0.255  0.496  1.0
  Ti  Ti9  1  0.751  0.768  0.984  1.0
  Ti  Ti10  1  0.251  0.232  0.016  1.0
  Ti  Ti11  1  0.241  0.745  0.504  1.0
  Ni  Ni12  1  0.917  0.249  0.004  1.0
  Ni  Ni13  1  0.919  0.752  0.498  1.0
  Ni  Ni14  1  0.754  0.990  0.255  1.0
  Ni  Ni15  1  0.581  0.247  1.000  1.0
  Ni  Ni16  1  0.744  0.504  0.742  1.0
  Ni  Ni17  1  0.419  0.248  0.502  1.0
  Ni  Ni18  1  0.417  0.751  0.996  1.0
  Ni  Ni19  1  0.254  0.010  0.745  1.0
  Ni  Ni20  1  0.244  0.496  0.258  1.0
  Ni  Ni21  1  0.081  0.753  0.000  1.0
  O  O22  1  0.903  0.110  0.386  1.0
  O  O23  1  0.909  0.850  0.109  1.0
  O  O24  1  0.770  0.876  0.610  1.0
  O  O25  1  0.754  0.119  0.878  1.0
  O  O26  1  0.905  0.627  0.878  1.0
  O  O27  1  0.904  0.392  0.616  1.0
  O  O28  1  0.756  0.607  0.373  1.0
  O  O29  1  0.594  0.127  0.379  1.0
  O  O30  1  0.593  0.883  0.112  1.0
  O  O31  1  0.736  0.365  0.110  1.0
  O  O32  1  0.588  0.600  0.887  1.0
  O  O33  1  0.587  0.372  0.610  1.0
  O  O34  1  0.409  0.150  0.891  1.0
  O  O35  1  0.403  0.890  0.614  1.0
  O  O36  1  0.270  0.124  0.390  1.0
  O  O37  1  0.404  0.608  0.384  1.0
  O  O38  1  0.254  0.881  0.122  1.0
  O  O39  1  0.405  0.373  0.122  1.0
  O  O40  1  0.093  0.117  0.888  1.0
  O  O41  1  0.256  0.393  0.627  1.0
  O  O42  1  0.236  0.635  0.890  1.0
  O  O43  1  0.094  0.873  0.621  1.0
  O  O44  1  0.087  0.628  0.390  1.0
  O  O45  1  0.088  0.400  0.113  1.0
[/CIF]
.
The crystal structure described by Li4Ti2Ni5O12 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth Li site, Li(4) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Ni site, Ni(3) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fifth Ni site, Ni(5) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(3)Li2TiNi2 square pyramid,  a cornercorner with one O(11)LiTiNi3 square pyramid, corners with two equivalent O(12)Li2TiNi2 square pyramids, corners with two equivalent O(2)LiTiNi3 square pyramids,  an edgeedge with one O(10)Li2TiNi3 octahedra,  an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2TiNi2 square pyramid, and  an edgeedge with one O(3)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles range from 3-8°. In the second O site, O(2) is bonded to one Li(2), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLiTiNi3 square pyramids that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2TiNi2 square pyramid,  a cornercorner with one O(4)LiTiNi3 square pyramid, corners with two equivalent O(1)Li2TiNi2 square pyramids, corners with two equivalent O(11)LiTiNi3 square pyramids,  an edgeedge with one O(5)Li2TiNi3 octahedra,  an edgeedge with one O(7)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra,  an edgeedge with one O(11)LiTiNi3 square pyramid, and  an edgeedge with one O(4)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 5-9°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi2TiNi2 square pyramids that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2TiNi2 square pyramid,  a cornercorner with one O(11)LiTiNi3 square pyramid, corners with two equivalent O(12)Li2TiNi2 square pyramids, corners with two equivalent O(4)LiTiNi3 square pyramids,  an edgeedge with one O(5)Li2TiNi3 octahedra,  an edgeedge with one O(7)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2TiNi2 square pyramid, and  an edgeedge with one O(12)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles range from 4-12°. In the fourth O site, O(4) is bonded to one Li(1), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLiTiNi3 square pyramids that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2TiNi2 square pyramid,  a cornercorner with one O(2)LiTiNi3 square pyramid, corners with two equivalent O(3)Li2TiNi2 square pyramids, corners with two equivalent O(11)LiTiNi3 square pyramids,  an edgeedge with one O(10)Li2TiNi3 octahedra,  an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra,  an edgeedge with one O(11)LiTiNi3 square pyramid, and  an edgeedge with one O(2)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLi2TiNi3 octahedra that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2TiNi2 square pyramid,  a cornercorner with one O(2)LiTiNi3 square pyramid,  a cornercorner with one O(4)LiTiNi3 square pyramid,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra,  an edgeedge with one O(3)Li2TiNi2 square pyramid,  an edgeedge with one O(2)LiTiNi3 square pyramid, edges with two equivalent O(11)LiTiNi3 square pyramids, and edges with two equivalent O(4)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-12°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi3TiNi2 octahedra that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2TiNi2 square pyramid,  a cornercorner with one O(3)Li2TiNi2 square pyramid,  a cornercorner with one O(11)LiTiNi3 square pyramid,  an edgeedge with one O(5)Li2TiNi3 octahedra,  an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2TiNi2 square pyramid,  an edgeedge with one O(4)LiTiNi3 square pyramid, edges with two equivalent O(12)Li2TiNi2 square pyramids, and edges with two equivalent O(3)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi3TiNi2 octahedra that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2TiNi2 square pyramid,  a cornercorner with one O(3)Li2TiNi2 square pyramid,  a cornercorner with one O(11)LiTiNi3 square pyramid,  an edgeedge with one O(10)Li2TiNi3 octahedra,  an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra,  an edgeedge with one O(3)Li2TiNi2 square pyramid,  an edgeedge with one O(2)LiTiNi3 square pyramid, edges with two equivalent O(1)Li2TiNi2 square pyramids, and edges with two equivalent O(12)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi3TiNi2 octahedra that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2TiNi2 square pyramid,  a cornercorner with one O(2)LiTiNi3 square pyramid,  a cornercorner with one O(4)LiTiNi3 square pyramid,  an edgeedge with one O(10)Li2TiNi3 octahedra,  an edgeedge with one O(5)Li2TiNi3 octahedra,  an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2TiNi2 square pyramid, edges with two equivalent O(1)Li2TiNi2 square pyramids, and edges with two equivalent O(3)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2TiNi2 square pyramid,  a cornercorner with one O(3)Li2TiNi2 square pyramid,  a cornercorner with one O(11)LiTiNi3 square pyramid,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(7)Li3TiNi2 octahedra,  an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra,  an edgeedge with one O(11)LiTiNi3 square pyramid, edges with two equivalent O(2)LiTiNi3 square pyramids, and edges with two equivalent O(4)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2TiNi2 square pyramid,  a cornercorner with one O(2)LiTiNi3 square pyramid,  a cornercorner with one O(4)LiTiNi3 square pyramid,  an edgeedge with one O(7)Li3TiNi2 octahedra,  an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra,  an edgeedge with one O(1)Li2TiNi2 square pyramid,  an edgeedge with one O(4)LiTiNi3 square pyramid, edges with two equivalent O(11)LiTiNi3 square pyramids, and edges with two equivalent O(2)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLiTiNi3 square pyramids that share  a cornercorner with one O(9)Li2TiNi3 octahedra,  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(7)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2TiNi2 square pyramid,  a cornercorner with one O(3)Li2TiNi2 square pyramid, corners with two equivalent O(2)LiTiNi3 square pyramids, corners with two equivalent O(4)LiTiNi3 square pyramids,  an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra,  an edgeedge with one O(12)Li2TiNi2 square pyramid,  an edgeedge with one O(2)LiTiNi3 square pyramid, and  an edgeedge with one O(4)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 5-11°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi2TiNi2 square pyramids that share  a cornercorner with one O(10)Li2TiNi3 octahedra,  a cornercorner with one O(5)Li2TiNi3 octahedra,  a cornercorner with one O(8)Li3TiNi2 octahedra,  a cornercorner with one O(2)LiTiNi3 square pyramid,  a cornercorner with one O(4)LiTiNi3 square pyramid, corners with two equivalent O(1)Li2TiNi2 square pyramids, corners with two equivalent O(3)Li2TiNi2 square pyramids,  an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2TiNi2 square pyramid,  an edgeedge with one O(3)Li2TiNi2 square pyramid, and  an edgeedge with one O(11)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti2Ni5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.935
_cell_length_b   5.008
_cell_length_c   9.847
_cell_angle_alpha   78.645
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.969
_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
  Li  Li0  1  0.926  0.004  0.737  1.0
  Li  Li1  1  0.932  0.502  0.261  1.0
  Li  Li2  1  0.581  0.757  0.502  1.0
  Li  Li3  1  0.426  0.996  0.263  1.0
  Li  Li4  1  0.578  0.497  0.255  1.0
  Li  Li5  1  0.432  0.498  0.739  1.0
  Li  Li6  1  0.081  0.243  0.498  1.0
  Li  Li7  1  0.078  0.503  0.745  1.0
  Ti  Ti8  1  0.741  0.255  0.496  1.0
  Ti  Ti9  1  0.751  0.768  0.984  1.0
  Ti  Ti10  1  0.251  0.232  0.016  1.0
  Ti  Ti11  1  0.241  0.745  0.504  1.0
  Ni  Ni12  1  0.917  0.249  0.004  1.0
  Ni  Ni13  1  0.919  0.752  0.498  1.0
  Ni  Ni14  1  0.754  0.990  0.255  1.0
  Ni  Ni15  1  0.581  0.247  1.000  1.0
  Ni  Ni16  1  0.744  0.504  0.742  1.0
  Ni  Ni17  1  0.419  0.248  0.502  1.0
  Ni  Ni18  1  0.417  0.751  0.996  1.0
  Ni  Ni19  1  0.254  0.010  0.745  1.0
  Ni  Ni20  1  0.244  0.496  0.258  1.0
  Ni  Ni21  1  0.081  0.753  0.000  1.0
  O  O22  1  0.903  0.110  0.386  1.0
  O  O23  1  0.909  0.850  0.109  1.0
  O  O24  1  0.770  0.876  0.610  1.0
  O  O25  1  0.754  0.119  0.878  1.0
  O  O26  1  0.905  0.627  0.878  1.0
  O  O27  1  0.904  0.392  0.616  1.0
  O  O28  1  0.756  0.607  0.373  1.0
  O  O29  1  0.594  0.127  0.379  1.0
  O  O30  1  0.593  0.883  0.112  1.0
  O  O31  1  0.736  0.365  0.110  1.0
  O  O32  1  0.588  0.600  0.887  1.0
  O  O33  1  0.587  0.372  0.610  1.0
  O  O34  1  0.409  0.150  0.891  1.0
  O  O35  1  0.403  0.890  0.614  1.0
  O  O36  1  0.270  0.124  0.390  1.0
  O  O37  1  0.404  0.608  0.384  1.0
  O  O38  1  0.254  0.881  0.122  1.0
  O  O39  1  0.405  0.373  0.122  1.0
  O  O40  1  0.093  0.117  0.888  1.0
  O  O41  1  0.256  0.393  0.627  1.0
  O  O42  1  0.236  0.635  0.890  1.0
  O  O43  1  0.094  0.873  0.621  1.0
  O  O44  1  0.087  0.628  0.390  1.0
  O  O45  1  0.088  0.400  0.113  1.0
[/CIF]
.