DOI: 10.17188/1298941
title: Materials Data on Li4VCr3O8 by Materials Project

description: Li4VCr3O8 is alpha Po-derived structured and crystallizes in the triclinic P-1 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 two equivalent VO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.15–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. 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 a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.15–2.19 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 five CrO6 octahedra, edges with three equivalent VO6 octahedra, edges with three CrO6 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 2.14–2.21 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are five shorter (2.03 Å) and one longer (2.05 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3VCr2 octahedra and edges with twelve OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 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 Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 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 Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedral tilt angles are 1°.