DOI: 10.17188/1293751
title: Materials Data on Li3V2(FeO4)2 by Materials Project

description: Li3V2(FeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.21 Å) and two longer (2.28 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 1.94–2.03 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Fe–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two V+3.50+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with nine OLi2VFe2 square pyramids, edges with four equivalent OLi3V2Fe octahedra, and edges with four OLi2VFe2 square pyramids. In the second O2- site, O2- is bonded to two Li1+, one V+3.50+, and two Fe3+ atoms to form OLi2VFe2 square pyramids that share corners with nine OLi2VFe2 square pyramids, edges with four equivalent OLi3V2Fe octahedra, and edges with four OLi2VFe2 square pyramids. In the third O2- site, O2- is bonded to two Li1+, one V+3.50+, and two Fe3+ atoms to form OLi2VFe2 square pyramids that share corners with nine OLi2VFe2 square pyramids, edges with four equivalent OLi3V2Fe octahedra, and edges with four OLi2VFe2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+, two V+3.50+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with six equivalent OLi3V2Fe octahedra and edges with twelve OLi2VFe2 square pyramids. The corner-sharing octahedral tilt angles are 0°.