The material structure described by Li3NbV3O8 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(11), one O(14), one O(16), one O(4), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(3) atom to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the third Li site, Li(3) is bonded to one O(11), one O(15), one O(2), one O(4), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the fourth Li site, Li(4) is bonded to one O(1), one O(12), one O(16), one O(3), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fifth Li site, Li(5) is bonded to one O(13), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent V(5)O6 octahedra, corners with three equivalent V(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the sixth Li site, Li(6) is bonded to one O(1), one O(10), one O(14), one O(3), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent V(5)O6 octahedra, corners with three equivalent V(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(13), one O(15), one O(6), one O(8), and one O(9) atom to form NbO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. In the second Nb site, Nb(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(5), and one O(7) atom to form NbO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(12), one O(14), one O(16), and one O(3) atom to form VO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second V site, V(2) is bonded to one O(11), one O(13), one O(15), one O(2), one O(4), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(16), one O(4), one O(5), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fourth V site, V(4) is bonded to one O(12), one O(15), one O(2), one O(3), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the fifth V site, V(5) is bonded to one O(1), one O(14), one O(4), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the sixth V site, V(6) is bonded to one O(10), one O(13), one O(2), one O(3), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Li(6), one V(1), one V(3), and one V(5) atom to form OLi3V3 octahedra that share corners with three equivalent O(3)Li3V3 octahedra, corners with three equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(7)Li2NbV2 square pyramid,  an edgeedge with one O(8)Li2NbV2 square pyramid,  an edgeedge with one O(9)Li2NbV2 square pyramid, edges with two equivalent O(14)Li2NbV2 square pyramids, edges with two equivalent O(16)Li2NbV2 square pyramids, and edges with two equivalent O(5)Li2NbV2 square pyramids. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(5), one V(2), one V(4), and one V(6) atom to form OLi3V3 octahedra that share corners with three equivalent O(3)Li3V3 octahedra, corners with three equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(7)Li2NbV2 square pyramid,  an edgeedge with one O(8)Li2NbV2 square pyramid,  an edgeedge with one O(9)Li2NbV2 square pyramid, edges with two equivalent O(13)Li2NbV2 square pyramids, edges with two equivalent O(15)Li2NbV2 square pyramids, and edges with two equivalent O(6)Li2NbV2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Li(6), one V(1), one V(4), and one V(6) atom to form OLi3V3 octahedra that share corners with three equivalent O(1)Li3V3 octahedra, corners with three equivalent O(2)Li3V3 octahedra,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid,  an edgeedge with one O(16)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid, edges with two equivalent O(10)Li2NbV2 square pyramids, edges with two equivalent O(12)Li2NbV2 square pyramids, and edges with two equivalent O(7)Li2NbV2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(5), one V(2), one V(3), and one V(5) atom to form OLi3V3 octahedra that share corners with three equivalent O(1)Li3V3 octahedra, corners with three equivalent O(2)Li3V3 octahedra,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid,  an edgeedge with one O(16)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid, edges with two equivalent O(11)Li2NbV2 square pyramids, edges with two equivalent O(8)Li2NbV2 square pyramids, and edges with two equivalent O(9)Li2NbV2 square pyramids. The corner-sharing octahedral tilt angles range from 1-6°. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one Nb(2), one V(3), and one V(5) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(11)Li2NbV2 square pyramid,  a cornercorner with one O(14)Li2NbV2 square pyramid,  a cornercorner with one O(16)Li2NbV2 square pyramid,  a cornercorner with one O(9)Li2NbV2 square pyramid, corners with two equivalent O(8)Li2NbV2 square pyramids, corners with three equivalent O(7)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid, and  an edgeedge with one O(16)Li2NbV2 square pyramid. In the sixth O site, O(6) is bonded to one Li(3), one Li(5), one Nb(1), one V(4), and one V(6) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(10)Li2NbV2 square pyramid,  a cornercorner with one O(12)Li2NbV2 square pyramid,  a cornercorner with one O(13)Li2NbV2 square pyramid,  a cornercorner with one O(15)Li2NbV2 square pyramid, corners with two equivalent O(7)Li2NbV2 square pyramids, corners with three equivalent O(8)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(2)Li3V3 octahedra,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid, and  an edgeedge with one O(9)Li2NbV2 square pyramid. In the seventh O site, O(7) is bonded to one Li(4), one Li(6), one Nb(2), one V(4), and one V(6) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(10)Li2NbV2 square pyramid,  a cornercorner with one O(12)Li2NbV2 square pyramid,  a cornercorner with one O(13)Li2NbV2 square pyramid,  a cornercorner with one O(15)Li2NbV2 square pyramid, corners with two equivalent O(6)Li2NbV2 square pyramids, corners with three equivalent O(5)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid, and  an edgeedge with one O(16)Li2NbV2 square pyramid. In the eighth O site, O(8) is bonded to one Li(3), one Li(5), one Nb(1), one V(3), and one V(5) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(11)Li2NbV2 square pyramid,  a cornercorner with one O(14)Li2NbV2 square pyramid,  a cornercorner with one O(16)Li2NbV2 square pyramid,  a cornercorner with one O(9)Li2NbV2 square pyramid, corners with two equivalent O(5)Li2NbV2 square pyramids, corners with three equivalent O(6)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid, and  an edgeedge with one O(9)Li2NbV2 square pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(5), one Nb(1), one V(2), and one V(5) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(11)Li2NbV2 square pyramid,  a cornercorner with one O(16)Li2NbV2 square pyramid,  a cornercorner with one O(5)Li2NbV2 square pyramid,  a cornercorner with one O(8)Li2NbV2 square pyramid, corners with two equivalent O(14)Li2NbV2 square pyramids, corners with three equivalent O(13)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid, and  an edgeedge with one O(8)Li2NbV2 square pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(6), one Nb(2), one V(1), and one V(6) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(12)Li2NbV2 square pyramid,  a cornercorner with one O(15)Li2NbV2 square pyramid,  a cornercorner with one O(6)Li2NbV2 square pyramid,  a cornercorner with one O(7)Li2NbV2 square pyramid, corners with two equivalent O(13)Li2NbV2 square pyramids, corners with three equivalent O(14)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(16)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid, and  an edgeedge with one O(7)Li2NbV2 square pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Nb(1), one V(2), and one V(3) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(14)Li2NbV2 square pyramid,  a cornercorner with one O(5)Li2NbV2 square pyramid,  a cornercorner with one O(8)Li2NbV2 square pyramid,  a cornercorner with one O(9)Li2NbV2 square pyramid, corners with two equivalent O(16)Li2NbV2 square pyramids, corners with three equivalent O(15)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid,  an edgeedge with one O(8)Li2NbV2 square pyramid, and  an edgeedge with one O(9)Li2NbV2 square pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(4), one Nb(2), one V(1), and one V(4) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(10)Li2NbV2 square pyramid,  a cornercorner with one O(13)Li2NbV2 square pyramid,  a cornercorner with one O(6)Li2NbV2 square pyramid,  a cornercorner with one O(7)Li2NbV2 square pyramid, corners with two equivalent O(15)Li2NbV2 square pyramids, corners with three equivalent O(16)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid, and  an edgeedge with one O(7)Li2NbV2 square pyramid. In the thirteenth O site, O(13) is bonded to one Li(2), one Li(5), one Nb(1), one V(2), and one V(6) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(12)Li2NbV2 square pyramid,  a cornercorner with one O(15)Li2NbV2 square pyramid,  a cornercorner with one O(6)Li2NbV2 square pyramid,  a cornercorner with one O(7)Li2NbV2 square pyramid, corners with two equivalent O(10)Li2NbV2 square pyramids, corners with three equivalent O(9)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(2)Li3V3 octahedra,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid, and  an edgeedge with one O(8)Li2NbV2 square pyramid. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(6), one Nb(2), one V(1), and one V(5) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(11)Li2NbV2 square pyramid,  a cornercorner with one O(16)Li2NbV2 square pyramid,  a cornercorner with one O(5)Li2NbV2 square pyramid,  a cornercorner with one O(8)Li2NbV2 square pyramid, corners with two equivalent O(9)Li2NbV2 square pyramids, corners with three equivalent O(10)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(16)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid, and  an edgeedge with one O(7)Li2NbV2 square pyramid. In the fifteenth O site, O(15) is bonded to one Li(2), one Li(3), one Nb(1), one V(2), and one V(4) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(10)Li2NbV2 square pyramid,  a cornercorner with one O(13)Li2NbV2 square pyramid,  a cornercorner with one O(6)Li2NbV2 square pyramid,  a cornercorner with one O(7)Li2NbV2 square pyramid, corners with two equivalent O(12)Li2NbV2 square pyramids, corners with three equivalent O(11)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(2)Li3V3 octahedra,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid,  an edgeedge with one O(8)Li2NbV2 square pyramid, and  an edgeedge with one O(9)Li2NbV2 square pyramid. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(4), one Nb(2), one V(1), and one V(3) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(14)Li2NbV2 square pyramid,  a cornercorner with one O(5)Li2NbV2 square pyramid,  a cornercorner with one O(8)Li2NbV2 square pyramid,  a cornercorner with one O(9)Li2NbV2 square pyramid, corners with two equivalent O(11)Li2NbV2 square pyramids, corners with three equivalent O(12)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid, and  an edgeedge with one O(7)Li2NbV2 square pyramid. is represented by the CIF card [CIF]
data_Li3NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.099
_cell_length_b   6.117
_cell_length_c   10.527
_cell_angle_alpha   106.512
_cell_angle_beta   90.158
_cell_angle_gamma   119.899
_symmetry_Int_Tables_number   1
_cell_volume   321.509
_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  0.252  0.505  0.256  1.0
  Li  Li1  1  0.745  0.497  0.744  1.0
  Li  Li2  1  0.501  0.505  0.501  1.0
  Li  Li3  1  0.996  0.496  0.999  1.0
  Li  Li4  1  0.993  0.501  0.501  1.0
  Li  Li5  1  0.506  0.501  0.001  1.0
  Nb  Nb6  1  0.493  0.005  0.504  1.0
  Nb  Nb7  1  0.005  0.995  0.996  1.0
  V  V8  1  0.506  0.000  1.000  1.0
  V  V9  1  0.989  0.994  0.493  1.0
  V  V10  1  0.756  0.998  0.254  1.0
  V  V11  1  0.247  0.998  0.753  1.0
  V  V12  1  0.255  0.004  0.250  1.0
  V  V13  1  0.750  0.998  0.749  1.0
  O  O14  1  0.397  0.790  0.132  1.0
  O  O15  1  0.874  0.776  0.631  1.0
  O  O16  1  0.622  0.222  0.875  1.0
  O  O17  1  0.122  0.229  0.363  1.0
  O  O18  1  0.896  0.778  0.124  1.0
  O  O19  1  0.395  0.776  0.623  1.0
  O  O20  1  0.105  0.228  0.880  1.0
  O  O21  1  0.612  0.224  0.378  1.0
  O  O22  1  0.150  0.776  0.377  1.0
  O  O23  1  0.649  0.772  0.884  1.0
  O  O24  1  0.614  0.773  0.378  1.0
  O  O25  1  0.133  0.769  0.888  1.0
  O  O26  1  0.845  0.227  0.618  1.0
  O  O27  1  0.357  0.224  0.115  1.0
  O  O28  1  0.369  0.227  0.616  1.0
  O  O29  1  0.867  0.211  0.117  1.0
[/CIF]
.
The material structure described by Li3NbV3O8 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(11), one O(14), one O(16), one O(4), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(3) atom to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the third Li site, Li(3) is bonded to one O(11), one O(15), one O(2), one O(4), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the fourth Li site, Li(4) is bonded to one O(1), one O(12), one O(16), one O(3), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fifth Li site, Li(5) is bonded to one O(13), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent V(5)O6 octahedra, corners with three equivalent V(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the sixth Li site, Li(6) is bonded to one O(1), one O(10), one O(14), one O(3), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent V(5)O6 octahedra, corners with three equivalent V(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(13), one O(15), one O(6), one O(8), and one O(9) atom to form NbO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. In the second Nb site, Nb(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(5), and one O(7) atom to form NbO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(12), one O(14), one O(16), and one O(3) atom to form VO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second V site, V(2) is bonded to one O(11), one O(13), one O(15), one O(2), one O(4), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(16), one O(4), one O(5), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fourth V site, V(4) is bonded to one O(12), one O(15), one O(2), one O(3), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the fifth V site, V(5) is bonded to one O(1), one O(14), one O(4), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the sixth V site, V(6) is bonded to one O(10), one O(13), one O(2), one O(3), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Li(6), one V(1), one V(3), and one V(5) atom to form OLi3V3 octahedra that share corners with three equivalent O(3)Li3V3 octahedra, corners with three equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(7)Li2NbV2 square pyramid,  an edgeedge with one O(8)Li2NbV2 square pyramid,  an edgeedge with one O(9)Li2NbV2 square pyramid, edges with two equivalent O(14)Li2NbV2 square pyramids, edges with two equivalent O(16)Li2NbV2 square pyramids, and edges with two equivalent O(5)Li2NbV2 square pyramids. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(5), one V(2), one V(4), and one V(6) atom to form OLi3V3 octahedra that share corners with three equivalent O(3)Li3V3 octahedra, corners with three equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(7)Li2NbV2 square pyramid,  an edgeedge with one O(8)Li2NbV2 square pyramid,  an edgeedge with one O(9)Li2NbV2 square pyramid, edges with two equivalent O(13)Li2NbV2 square pyramids, edges with two equivalent O(15)Li2NbV2 square pyramids, and edges with two equivalent O(6)Li2NbV2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Li(6), one V(1), one V(4), and one V(6) atom to form OLi3V3 octahedra that share corners with three equivalent O(1)Li3V3 octahedra, corners with three equivalent O(2)Li3V3 octahedra,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid,  an edgeedge with one O(16)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid, edges with two equivalent O(10)Li2NbV2 square pyramids, edges with two equivalent O(12)Li2NbV2 square pyramids, and edges with two equivalent O(7)Li2NbV2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(5), one V(2), one V(3), and one V(5) atom to form OLi3V3 octahedra that share corners with three equivalent O(1)Li3V3 octahedra, corners with three equivalent O(2)Li3V3 octahedra,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid,  an edgeedge with one O(16)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid, edges with two equivalent O(11)Li2NbV2 square pyramids, edges with two equivalent O(8)Li2NbV2 square pyramids, and edges with two equivalent O(9)Li2NbV2 square pyramids. The corner-sharing octahedral tilt angles range from 1-6°. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one Nb(2), one V(3), and one V(5) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(11)Li2NbV2 square pyramid,  a cornercorner with one O(14)Li2NbV2 square pyramid,  a cornercorner with one O(16)Li2NbV2 square pyramid,  a cornercorner with one O(9)Li2NbV2 square pyramid, corners with two equivalent O(8)Li2NbV2 square pyramids, corners with three equivalent O(7)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid, and  an edgeedge with one O(16)Li2NbV2 square pyramid. In the sixth O site, O(6) is bonded to one Li(3), one Li(5), one Nb(1), one V(4), and one V(6) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(10)Li2NbV2 square pyramid,  a cornercorner with one O(12)Li2NbV2 square pyramid,  a cornercorner with one O(13)Li2NbV2 square pyramid,  a cornercorner with one O(15)Li2NbV2 square pyramid, corners with two equivalent O(7)Li2NbV2 square pyramids, corners with three equivalent O(8)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(2)Li3V3 octahedra,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid, and  an edgeedge with one O(9)Li2NbV2 square pyramid. In the seventh O site, O(7) is bonded to one Li(4), one Li(6), one Nb(2), one V(4), and one V(6) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(10)Li2NbV2 square pyramid,  a cornercorner with one O(12)Li2NbV2 square pyramid,  a cornercorner with one O(13)Li2NbV2 square pyramid,  a cornercorner with one O(15)Li2NbV2 square pyramid, corners with two equivalent O(6)Li2NbV2 square pyramids, corners with three equivalent O(5)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid, and  an edgeedge with one O(16)Li2NbV2 square pyramid. In the eighth O site, O(8) is bonded to one Li(3), one Li(5), one Nb(1), one V(3), and one V(5) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(11)Li2NbV2 square pyramid,  a cornercorner with one O(14)Li2NbV2 square pyramid,  a cornercorner with one O(16)Li2NbV2 square pyramid,  a cornercorner with one O(9)Li2NbV2 square pyramid, corners with two equivalent O(5)Li2NbV2 square pyramids, corners with three equivalent O(6)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid, and  an edgeedge with one O(9)Li2NbV2 square pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(5), one Nb(1), one V(2), and one V(5) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(11)Li2NbV2 square pyramid,  a cornercorner with one O(16)Li2NbV2 square pyramid,  a cornercorner with one O(5)Li2NbV2 square pyramid,  a cornercorner with one O(8)Li2NbV2 square pyramid, corners with two equivalent O(14)Li2NbV2 square pyramids, corners with three equivalent O(13)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid, and  an edgeedge with one O(8)Li2NbV2 square pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(6), one Nb(2), one V(1), and one V(6) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(12)Li2NbV2 square pyramid,  a cornercorner with one O(15)Li2NbV2 square pyramid,  a cornercorner with one O(6)Li2NbV2 square pyramid,  a cornercorner with one O(7)Li2NbV2 square pyramid, corners with two equivalent O(13)Li2NbV2 square pyramids, corners with three equivalent O(14)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(16)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid, and  an edgeedge with one O(7)Li2NbV2 square pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Nb(1), one V(2), and one V(3) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(14)Li2NbV2 square pyramid,  a cornercorner with one O(5)Li2NbV2 square pyramid,  a cornercorner with one O(8)Li2NbV2 square pyramid,  a cornercorner with one O(9)Li2NbV2 square pyramid, corners with two equivalent O(16)Li2NbV2 square pyramids, corners with three equivalent O(15)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid,  an edgeedge with one O(8)Li2NbV2 square pyramid, and  an edgeedge with one O(9)Li2NbV2 square pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(4), one Nb(2), one V(1), and one V(4) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(10)Li2NbV2 square pyramid,  a cornercorner with one O(13)Li2NbV2 square pyramid,  a cornercorner with one O(6)Li2NbV2 square pyramid,  a cornercorner with one O(7)Li2NbV2 square pyramid, corners with two equivalent O(15)Li2NbV2 square pyramids, corners with three equivalent O(16)Li2NbV2 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid, and  an edgeedge with one O(7)Li2NbV2 square pyramid. In the thirteenth O site, O(13) is bonded to one Li(2), one Li(5), one Nb(1), one V(2), and one V(6) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(12)Li2NbV2 square pyramid,  a cornercorner with one O(15)Li2NbV2 square pyramid,  a cornercorner with one O(6)Li2NbV2 square pyramid,  a cornercorner with one O(7)Li2NbV2 square pyramid, corners with two equivalent O(10)Li2NbV2 square pyramids, corners with three equivalent O(9)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(2)Li3V3 octahedra,  an edgeedge with one O(11)Li2NbV2 square pyramid,  an edgeedge with one O(15)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid, and  an edgeedge with one O(8)Li2NbV2 square pyramid. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(6), one Nb(2), one V(1), and one V(5) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(11)Li2NbV2 square pyramid,  a cornercorner with one O(16)Li2NbV2 square pyramid,  a cornercorner with one O(5)Li2NbV2 square pyramid,  a cornercorner with one O(8)Li2NbV2 square pyramid, corners with two equivalent O(9)Li2NbV2 square pyramids, corners with three equivalent O(10)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra,  an edgeedge with one O(12)Li2NbV2 square pyramid,  an edgeedge with one O(16)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid, and  an edgeedge with one O(7)Li2NbV2 square pyramid. In the fifteenth O site, O(15) is bonded to one Li(2), one Li(3), one Nb(1), one V(2), and one V(4) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(10)Li2NbV2 square pyramid,  a cornercorner with one O(13)Li2NbV2 square pyramid,  a cornercorner with one O(6)Li2NbV2 square pyramid,  a cornercorner with one O(7)Li2NbV2 square pyramid, corners with two equivalent O(12)Li2NbV2 square pyramids, corners with three equivalent O(11)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(2)Li3V3 octahedra,  an edgeedge with one O(13)Li2NbV2 square pyramid,  an edgeedge with one O(6)Li2NbV2 square pyramid,  an edgeedge with one O(8)Li2NbV2 square pyramid, and  an edgeedge with one O(9)Li2NbV2 square pyramid. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(4), one Nb(2), one V(1), and one V(3) atom to form OLi2NbV2 square pyramids that share  a cornercorner with one O(14)Li2NbV2 square pyramid,  a cornercorner with one O(5)Li2NbV2 square pyramid,  a cornercorner with one O(8)Li2NbV2 square pyramid,  a cornercorner with one O(9)Li2NbV2 square pyramid, corners with two equivalent O(11)Li2NbV2 square pyramids, corners with three equivalent O(12)Li2NbV2 square pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra,  an edgeedge with one O(10)Li2NbV2 square pyramid,  an edgeedge with one O(14)Li2NbV2 square pyramid,  an edgeedge with one O(5)Li2NbV2 square pyramid, and  an edgeedge with one O(7)Li2NbV2 square pyramid. is represented by the CIF card [CIF]
data_Li3NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.099
_cell_length_b   6.117
_cell_length_c   10.527
_cell_angle_alpha   106.512
_cell_angle_beta   90.158
_cell_angle_gamma   119.899
_symmetry_Int_Tables_number   1
_cell_volume   321.509
_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  0.252  0.505  0.256  1.0
  Li  Li1  1  0.745  0.497  0.744  1.0
  Li  Li2  1  0.501  0.505  0.501  1.0
  Li  Li3  1  0.996  0.496  0.999  1.0
  Li  Li4  1  0.993  0.501  0.501  1.0
  Li  Li5  1  0.506  0.501  0.001  1.0
  Nb  Nb6  1  0.493  0.005  0.504  1.0
  Nb  Nb7  1  0.005  0.995  0.996  1.0
  V  V8  1  0.506  0.000  1.000  1.0
  V  V9  1  0.989  0.994  0.493  1.0
  V  V10  1  0.756  0.998  0.254  1.0
  V  V11  1  0.247  0.998  0.753  1.0
  V  V12  1  0.255  0.004  0.250  1.0
  V  V13  1  0.750  0.998  0.749  1.0
  O  O14  1  0.397  0.790  0.132  1.0
  O  O15  1  0.874  0.776  0.631  1.0
  O  O16  1  0.622  0.222  0.875  1.0
  O  O17  1  0.122  0.229  0.363  1.0
  O  O18  1  0.896  0.778  0.124  1.0
  O  O19  1  0.395  0.776  0.623  1.0
  O  O20  1  0.105  0.228  0.880  1.0
  O  O21  1  0.612  0.224  0.378  1.0
  O  O22  1  0.150  0.776  0.377  1.0
  O  O23  1  0.649  0.772  0.884  1.0
  O  O24  1  0.614  0.773  0.378  1.0
  O  O25  1  0.133  0.769  0.888  1.0
  O  O26  1  0.845  0.227  0.618  1.0
  O  O27  1  0.357  0.224  0.115  1.0
  O  O28  1  0.369  0.227  0.616  1.0
  O  O29  1  0.867  0.211  0.117  1.0
[/CIF]
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