DOI: 10.17188/1300283
title: Materials Data on Li4CrFe3O8 by Materials Project

description: Li4CrFe3O8 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 CrO6 octahedra, corners with four FeO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.17 Å) and two longer (2.19 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five 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 2.16–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three FeO6 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 2.16–2.19 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are five shorter (2.05 Å) and one longer (2.06 Å) Fe–O bond lengths. 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 two equivalent CrO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Fe–O bond lengths are 2.05 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 two equivalent CrO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. All Fe–O bond lengths are 2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Fe–O bond lengths are 2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3CrFe2 octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi3CrFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi3CrFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi3CrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi3CrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.