The structure described by Li3VFe3O8 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(11), one O(12), one O(14), one O(15), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(15), one O(16), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(14), one O(16), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-48°. In the fourth Li site, Li(4) is bonded to one O(1), one O(13), one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. In the fifth Li site, Li(5) is bonded to one O(1), one O(13), one O(2), one O(3), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. In the sixth Li site, Li(6) is bonded to one O(1), one O(13), one O(3), one O(4), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second V site, V(2) is bonded to one O(10), one O(11), one O(14), one O(15), one O(16), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(14), one O(3), one O(4), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(16), one O(3), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(14), one O(16), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(2)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 V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(12), one O(13), one O(2), and one O(5) atom to form FeO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(12), one O(13), one O(15), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Li(5), one Li(6), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(13)Li3Fe3 pentagonal pyramids, corners with three equivalent O(6)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(14)Li2VFe2 square pyramid,  an edgeedge with one O(16)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(8)Li2VFe2 square pyramid, edges with two equivalent O(3)Li2VFe2 square pyramids, edges with two equivalent O(4)Li2VFe2 square pyramids, edges with two equivalent O(7)Li2VFe2 square pyramids,  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(4), one Li(5), one V(1), one Fe(4), and one Fe(5) atom to form distorted OLi2VFe2 trigonal bipyramids that share  a cornercorner with one O(11)Li2VFe2 square pyramid,  a cornercorner with one O(15)Li2VFe2 square pyramid,  a cornercorner with one O(5)Li2VFe2 square pyramid,  a cornercorner with one O(8)Li2VFe2 square pyramid, corners with two equivalent O(10)Li2VFe2 square pyramids, corners with three equivalent O(7)Li2VFe2 square pyramids,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(13)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid, and  an edgeedge with one O(8)Li2VFe2 square pyramid. In the third O site, O(3) is bonded to one Li(5), one Li(6), one V(1), one Fe(1), and one Fe(2) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(14)Li2VFe2 square pyramid,  a cornercorner with one O(16)Li2VFe2 square pyramid,  a cornercorner with one O(4)Li2VFe2 square pyramid,  a cornercorner with one O(7)Li2VFe2 square pyramid, corners with three equivalent O(8)Li2VFe2 square pyramids, corners with two equivalent O(9)Li2VFe2 trigonal bipyramids, edges with two equivalent O(1)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, and  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(4), one Li(6), one V(1), one Fe(1), and one Fe(3) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(16)Li2VFe2 square pyramid,  a cornercorner with one O(3)Li2VFe2 square pyramid,  a cornercorner with one O(7)Li2VFe2 square pyramid, corners with two equivalent O(14)Li2VFe2 square pyramids, corners with three equivalent O(5)Li2VFe2 square pyramids,  a cornercorner with one O(9)Li2VFe2 trigonal bipyramid, edges with two equivalent O(1)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid,  an edgeedge with one O(8)Li2VFe2 square pyramid, and  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one V(1), one Fe(4), and one Fe(6) atom to form distorted OLi2VFe2 square pyramids that share  a cornercorner with one O(10)Li2VFe2 square pyramid,  a cornercorner with one O(15)Li2VFe2 square pyramid,  a cornercorner with one O(8)Li2VFe2 square pyramid, corners with two equivalent O(11)Li2VFe2 square pyramids, corners with three equivalent O(4)Li2VFe2 square pyramids,  a cornercorner with one O(2)Li2VFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(13)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid,  an edgeedge with one O(8)Li2VFe2 square pyramid, and  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, edges with two equivalent O(14)Li2VFe2 square pyramids, edges with two equivalent O(16)Li2VFe2 square pyramids, and edges with two equivalent O(9)Li2VFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-9°. In the seventh O site, O(7) is bonded to one Li(4), one Li(5), one V(1), one Fe(2), and one Fe(3) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(14)Li2VFe2 square pyramid,  a cornercorner with one O(3)Li2VFe2 square pyramid,  a cornercorner with one O(4)Li2VFe2 square pyramid, corners with two equivalent O(16)Li2VFe2 square pyramids,  a cornercorner with one O(9)Li2VFe2 trigonal bipyramid, corners with three equivalent O(2)Li2VFe2 trigonal bipyramids, edges with two equivalent O(1)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid, and  an edgeedge with one O(8)Li2VFe2 square pyramid. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one V(1), one Fe(5), and one Fe(6) atom to form distorted OLi2VFe2 square pyramids that share  a cornercorner with one O(10)Li2VFe2 square pyramid,  a cornercorner with one O(11)Li2VFe2 square pyramid,  a cornercorner with one O(5)Li2VFe2 square pyramid, corners with two equivalent O(15)Li2VFe2 square pyramids, corners with three equivalent O(3)Li2VFe2 square pyramids,  a cornercorner with one O(2)Li2VFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(13)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, and  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one V(2), one Fe(1), and one Fe(2) atom to form distorted OLi2VFe2 trigonal bipyramids that share  a cornercorner with one O(14)Li2VFe2 square pyramid,  a cornercorner with one O(16)Li2VFe2 square pyramid,  a cornercorner with one O(4)Li2VFe2 square pyramid,  a cornercorner with one O(7)Li2VFe2 square pyramid, corners with two equivalent O(3)Li2VFe2 square pyramids, corners with three equivalent O(15)Li2VFe2 square pyramids,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(14)Li2VFe2 square pyramid, and  an edgeedge with one O(16)Li2VFe2 square pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one V(2), one Fe(4), and one Fe(5) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(11)Li2VFe2 square pyramid,  a cornercorner with one O(15)Li2VFe2 square pyramid,  a cornercorner with one O(5)Li2VFe2 square pyramid,  a cornercorner with one O(8)Li2VFe2 square pyramid, corners with three equivalent O(16)Li2VFe2 square pyramids, corners with two equivalent O(2)Li2VFe2 trigonal bipyramids, edges with two equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(14)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one V(2), one Fe(4), and one Fe(6) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(10)Li2VFe2 square pyramid,  a cornercorner with one O(15)Li2VFe2 square pyramid,  a cornercorner with one O(8)Li2VFe2 square pyramid, corners with two equivalent O(5)Li2VFe2 square pyramids, corners with three equivalent O(14)Li2VFe2 square pyramids,  a cornercorner with one O(2)Li2VFe2 trigonal bipyramid, edges with two equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid,  an edgeedge with one O(16)Li2VFe2 square pyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Li(3), one Fe(4), one Fe(5), and one Fe(6) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(13)Li3Fe3 pentagonal pyramids, corners with three equivalent O(6)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(14)Li2VFe2 square pyramid,  an edgeedge with one O(16)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(8)Li2VFe2 square pyramid, edges with two equivalent O(10)Li2VFe2 square pyramids, edges with two equivalent O(11)Li2VFe2 square pyramids, edges with two equivalent O(15)Li2VFe2 square pyramids,  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Li(6), one Fe(4), one Fe(5), and one Fe(6) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, edges with two equivalent O(5)Li2VFe2 square pyramids, edges with two equivalent O(8)Li2VFe2 square pyramids, and edges with two equivalent O(2)Li2VFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-9°. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(3), one V(2), one Fe(1), and one Fe(3) atom to form distorted OLi2VFe2 square pyramids that share  a cornercorner with one O(16)Li2VFe2 square pyramid,  a cornercorner with one O(3)Li2VFe2 square pyramid,  a cornercorner with one O(7)Li2VFe2 square pyramid, corners with two equivalent O(4)Li2VFe2 square pyramids, corners with three equivalent O(11)Li2VFe2 square pyramids,  a cornercorner with one O(9)Li2VFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid,  an edgeedge with one O(16)Li2VFe2 square pyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(2), one V(2), one Fe(5), and one Fe(6) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(10)Li2VFe2 square pyramid,  a cornercorner with one O(11)Li2VFe2 square pyramid,  a cornercorner with one O(5)Li2VFe2 square pyramid, corners with two equivalent O(8)Li2VFe2 square pyramids,  a cornercorner with one O(2)Li2VFe2 trigonal bipyramid, corners with three equivalent O(9)Li2VFe2 trigonal bipyramids, edges with two equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(14)Li2VFe2 square pyramid, and  an edgeedge with one O(16)Li2VFe2 square pyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one V(2), one Fe(2), and one Fe(3) atom to form distorted OLi2VFe2 square pyramids that share  a cornercorner with one O(14)Li2VFe2 square pyramid,  a cornercorner with one O(3)Li2VFe2 square pyramid,  a cornercorner with one O(4)Li2VFe2 square pyramid, corners with two equivalent O(7)Li2VFe2 square pyramids, corners with three equivalent O(10)Li2VFe2 square pyramids,  a cornercorner with one O(9)Li2VFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(14)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. is represented by the CIF card [CIF]
data_Li3VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.899
_cell_length_b   5.908
_cell_length_c   9.622
_cell_angle_alpha   89.935
_cell_angle_beta   89.945
_cell_angle_gamma   59.994
_symmetry_Int_Tables_number   1
_cell_volume   290.385
_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  0.825  0.825  0.943  1.0
  Li  Li1  1  0.351  0.824  0.943  1.0
  Li  Li2  1  0.824  0.351  0.943  1.0
  Li  Li3  1  0.175  0.650  0.443  1.0
  Li  Li4  1  0.650  0.175  0.443  1.0
  Li  Li5  1  0.176  0.175  0.443  1.0
  V  V6  1  0.667  0.666  0.491  1.0
  V  V7  1  0.332  0.332  0.991  1.0
  Fe  Fe8  1  0.833  0.831  0.213  1.0
  Fe  Fe9  1  0.338  0.828  0.213  1.0
  Fe  Fe10  1  0.829  0.338  0.214  1.0
  Fe  Fe11  1  0.167  0.663  0.713  1.0
  Fe  Fe12  1  0.663  0.167  0.713  1.0
  Fe  Fe13  1  0.169  0.168  0.713  1.0
  O  O14  1  0.001  0.001  0.321  1.0
  O  O15  1  0.833  0.833  0.591  1.0
  O  O16  1  0.521  0.960  0.348  1.0
  O  O17  1  0.962  0.520  0.348  1.0
  O  O18  1  0.338  0.831  0.591  1.0
  O  O19  1  0.667  0.666  0.096  1.0
  O  O20  1  0.518  0.519  0.347  1.0
  O  O21  1  0.830  0.339  0.591  1.0
  O  O22  1  0.168  0.667  0.091  1.0
  O  O23  1  0.479  0.480  0.849  1.0
  O  O24  1  0.037  0.483  0.847  1.0
  O  O25  1  0.000  0.001  0.821  1.0
  O  O26  1  0.333  0.333  0.596  1.0
  O  O27  1  0.664  0.169  0.092  1.0
  O  O28  1  0.481  0.038  0.847  1.0
  O  O29  1  0.172  0.169  0.090  1.0
[/CIF]
.
The structure described by Li3VFe3O8 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(11), one O(12), one O(14), one O(15), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(15), one O(16), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(14), one O(16), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-48°. In the fourth Li site, Li(4) is bonded to one O(1), one O(13), one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. In the fifth Li site, Li(5) is bonded to one O(1), one O(13), one O(2), one O(3), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. In the sixth Li site, Li(6) is bonded to one O(1), one O(13), one O(3), one O(4), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second V site, V(2) is bonded to one O(10), one O(11), one O(14), one O(15), one O(16), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(14), one O(3), one O(4), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(16), one O(3), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(14), one O(16), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(2)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 V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(12), one O(13), one O(2), and one O(5) atom to form FeO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(12), one O(13), one O(15), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Li(5), one Li(6), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(13)Li3Fe3 pentagonal pyramids, corners with three equivalent O(6)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(14)Li2VFe2 square pyramid,  an edgeedge with one O(16)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(8)Li2VFe2 square pyramid, edges with two equivalent O(3)Li2VFe2 square pyramids, edges with two equivalent O(4)Li2VFe2 square pyramids, edges with two equivalent O(7)Li2VFe2 square pyramids,  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(4), one Li(5), one V(1), one Fe(4), and one Fe(5) atom to form distorted OLi2VFe2 trigonal bipyramids that share  a cornercorner with one O(11)Li2VFe2 square pyramid,  a cornercorner with one O(15)Li2VFe2 square pyramid,  a cornercorner with one O(5)Li2VFe2 square pyramid,  a cornercorner with one O(8)Li2VFe2 square pyramid, corners with two equivalent O(10)Li2VFe2 square pyramids, corners with three equivalent O(7)Li2VFe2 square pyramids,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(13)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid, and  an edgeedge with one O(8)Li2VFe2 square pyramid. In the third O site, O(3) is bonded to one Li(5), one Li(6), one V(1), one Fe(1), and one Fe(2) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(14)Li2VFe2 square pyramid,  a cornercorner with one O(16)Li2VFe2 square pyramid,  a cornercorner with one O(4)Li2VFe2 square pyramid,  a cornercorner with one O(7)Li2VFe2 square pyramid, corners with three equivalent O(8)Li2VFe2 square pyramids, corners with two equivalent O(9)Li2VFe2 trigonal bipyramids, edges with two equivalent O(1)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, and  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(4), one Li(6), one V(1), one Fe(1), and one Fe(3) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(16)Li2VFe2 square pyramid,  a cornercorner with one O(3)Li2VFe2 square pyramid,  a cornercorner with one O(7)Li2VFe2 square pyramid, corners with two equivalent O(14)Li2VFe2 square pyramids, corners with three equivalent O(5)Li2VFe2 square pyramids,  a cornercorner with one O(9)Li2VFe2 trigonal bipyramid, edges with two equivalent O(1)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid,  an edgeedge with one O(8)Li2VFe2 square pyramid, and  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one V(1), one Fe(4), and one Fe(6) atom to form distorted OLi2VFe2 square pyramids that share  a cornercorner with one O(10)Li2VFe2 square pyramid,  a cornercorner with one O(15)Li2VFe2 square pyramid,  a cornercorner with one O(8)Li2VFe2 square pyramid, corners with two equivalent O(11)Li2VFe2 square pyramids, corners with three equivalent O(4)Li2VFe2 square pyramids,  a cornercorner with one O(2)Li2VFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(13)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid,  an edgeedge with one O(8)Li2VFe2 square pyramid, and  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, edges with two equivalent O(14)Li2VFe2 square pyramids, edges with two equivalent O(16)Li2VFe2 square pyramids, and edges with two equivalent O(9)Li2VFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-9°. In the seventh O site, O(7) is bonded to one Li(4), one Li(5), one V(1), one Fe(2), and one Fe(3) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(14)Li2VFe2 square pyramid,  a cornercorner with one O(3)Li2VFe2 square pyramid,  a cornercorner with one O(4)Li2VFe2 square pyramid, corners with two equivalent O(16)Li2VFe2 square pyramids,  a cornercorner with one O(9)Li2VFe2 trigonal bipyramid, corners with three equivalent O(2)Li2VFe2 trigonal bipyramids, edges with two equivalent O(1)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid, and  an edgeedge with one O(8)Li2VFe2 square pyramid. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one V(1), one Fe(5), and one Fe(6) atom to form distorted OLi2VFe2 square pyramids that share  a cornercorner with one O(10)Li2VFe2 square pyramid,  a cornercorner with one O(11)Li2VFe2 square pyramid,  a cornercorner with one O(5)Li2VFe2 square pyramid, corners with two equivalent O(15)Li2VFe2 square pyramids, corners with three equivalent O(3)Li2VFe2 square pyramids,  a cornercorner with one O(2)Li2VFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(13)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, and  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one V(2), one Fe(1), and one Fe(2) atom to form distorted OLi2VFe2 trigonal bipyramids that share  a cornercorner with one O(14)Li2VFe2 square pyramid,  a cornercorner with one O(16)Li2VFe2 square pyramid,  a cornercorner with one O(4)Li2VFe2 square pyramid,  a cornercorner with one O(7)Li2VFe2 square pyramid, corners with two equivalent O(3)Li2VFe2 square pyramids, corners with three equivalent O(15)Li2VFe2 square pyramids,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(14)Li2VFe2 square pyramid, and  an edgeedge with one O(16)Li2VFe2 square pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one V(2), one Fe(4), and one Fe(5) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(11)Li2VFe2 square pyramid,  a cornercorner with one O(15)Li2VFe2 square pyramid,  a cornercorner with one O(5)Li2VFe2 square pyramid,  a cornercorner with one O(8)Li2VFe2 square pyramid, corners with three equivalent O(16)Li2VFe2 square pyramids, corners with two equivalent O(2)Li2VFe2 trigonal bipyramids, edges with two equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(14)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one V(2), one Fe(4), and one Fe(6) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(10)Li2VFe2 square pyramid,  a cornercorner with one O(15)Li2VFe2 square pyramid,  a cornercorner with one O(8)Li2VFe2 square pyramid, corners with two equivalent O(5)Li2VFe2 square pyramids, corners with three equivalent O(14)Li2VFe2 square pyramids,  a cornercorner with one O(2)Li2VFe2 trigonal bipyramid, edges with two equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid,  an edgeedge with one O(16)Li2VFe2 square pyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Li(3), one Fe(4), one Fe(5), and one Fe(6) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(13)Li3Fe3 pentagonal pyramids, corners with three equivalent O(6)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(14)Li2VFe2 square pyramid,  an edgeedge with one O(16)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(8)Li2VFe2 square pyramid, edges with two equivalent O(10)Li2VFe2 square pyramids, edges with two equivalent O(11)Li2VFe2 square pyramids, edges with two equivalent O(15)Li2VFe2 square pyramids,  an edgeedge with one O(2)Li2VFe2 trigonal bipyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Li(6), one Fe(4), one Fe(5), and one Fe(6) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(4)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, edges with two equivalent O(5)Li2VFe2 square pyramids, edges with two equivalent O(8)Li2VFe2 square pyramids, and edges with two equivalent O(2)Li2VFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-9°. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(3), one V(2), one Fe(1), and one Fe(3) atom to form distorted OLi2VFe2 square pyramids that share  a cornercorner with one O(16)Li2VFe2 square pyramid,  a cornercorner with one O(3)Li2VFe2 square pyramid,  a cornercorner with one O(7)Li2VFe2 square pyramid, corners with two equivalent O(4)Li2VFe2 square pyramids, corners with three equivalent O(11)Li2VFe2 square pyramids,  a cornercorner with one O(9)Li2VFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid,  an edgeedge with one O(16)Li2VFe2 square pyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(2), one V(2), one Fe(5), and one Fe(6) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(10)Li2VFe2 square pyramid,  a cornercorner with one O(11)Li2VFe2 square pyramid,  a cornercorner with one O(5)Li2VFe2 square pyramid, corners with two equivalent O(8)Li2VFe2 square pyramids,  a cornercorner with one O(2)Li2VFe2 trigonal bipyramid, corners with three equivalent O(9)Li2VFe2 trigonal bipyramids, edges with two equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(10)Li2VFe2 square pyramid,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(14)Li2VFe2 square pyramid, and  an edgeedge with one O(16)Li2VFe2 square pyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one V(2), one Fe(2), and one Fe(3) atom to form distorted OLi2VFe2 square pyramids that share  a cornercorner with one O(14)Li2VFe2 square pyramid,  a cornercorner with one O(3)Li2VFe2 square pyramid,  a cornercorner with one O(4)Li2VFe2 square pyramid, corners with two equivalent O(7)Li2VFe2 square pyramids, corners with three equivalent O(10)Li2VFe2 square pyramids,  a cornercorner with one O(9)Li2VFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(12)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 pentagonal pyramids,  an edgeedge with one O(11)Li2VFe2 square pyramid,  an edgeedge with one O(14)Li2VFe2 square pyramid,  an edgeedge with one O(15)Li2VFe2 square pyramid, and  an edgeedge with one O(9)Li2VFe2 trigonal bipyramid. is represented by the CIF card [CIF]
data_Li3VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.899
_cell_length_b   5.908
_cell_length_c   9.622
_cell_angle_alpha   89.935
_cell_angle_beta   89.945
_cell_angle_gamma   59.994
_symmetry_Int_Tables_number   1
_cell_volume   290.385
_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  0.825  0.825  0.943  1.0
  Li  Li1  1  0.351  0.824  0.943  1.0
  Li  Li2  1  0.824  0.351  0.943  1.0
  Li  Li3  1  0.175  0.650  0.443  1.0
  Li  Li4  1  0.650  0.175  0.443  1.0
  Li  Li5  1  0.176  0.175  0.443  1.0
  V  V6  1  0.667  0.666  0.491  1.0
  V  V7  1  0.332  0.332  0.991  1.0
  Fe  Fe8  1  0.833  0.831  0.213  1.0
  Fe  Fe9  1  0.338  0.828  0.213  1.0
  Fe  Fe10  1  0.829  0.338  0.214  1.0
  Fe  Fe11  1  0.167  0.663  0.713  1.0
  Fe  Fe12  1  0.663  0.167  0.713  1.0
  Fe  Fe13  1  0.169  0.168  0.713  1.0
  O  O14  1  0.001  0.001  0.321  1.0
  O  O15  1  0.833  0.833  0.591  1.0
  O  O16  1  0.521  0.960  0.348  1.0
  O  O17  1  0.962  0.520  0.348  1.0
  O  O18  1  0.338  0.831  0.591  1.0
  O  O19  1  0.667  0.666  0.096  1.0
  O  O20  1  0.518  0.519  0.347  1.0
  O  O21  1  0.830  0.339  0.591  1.0
  O  O22  1  0.168  0.667  0.091  1.0
  O  O23  1  0.479  0.480  0.849  1.0
  O  O24  1  0.037  0.483  0.847  1.0
  O  O25  1  0.000  0.001  0.821  1.0
  O  O26  1  0.333  0.333  0.596  1.0
  O  O27  1  0.664  0.169  0.092  1.0
  O  O28  1  0.481  0.038  0.847  1.0
  O  O29  1  0.172  0.169  0.090  1.0
[/CIF]
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