DOI: 10.17188/1709568
title: Materials Data on Li2VFeO4 by Materials Project

description: Li2FeVO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.15–2.20 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 FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.15–2.18 Å. 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 VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.16 Å) and two longer (2.21 Å) Li–O bond lengths. In the fourth 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 FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ 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 FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the second V3+ site, V3+ 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 FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.03–2.12 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 corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 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 VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with six equivalent OLi3V2Fe octahedra and edges with twelve OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with six equivalent OLi3V2Fe octahedra and edges with twelve OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles are 0°.