DOI: 10.17188/1309961
title: Materials Data on Li6VFe5O12 by Materials Project

description: Li6VFe5O12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one VO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Li–O bond distances ranging from 2.08–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one VO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one VO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–52°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one VO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–52°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one VO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one VO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with six FeO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with six FeO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with six FeO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms.