DOI: 10.17188/1296256
title: Materials Data on Li5Cr2Fe3O10 by Materials Project

description: Li5Cr2Fe3O10 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 LiO6 octahedra, corners with two CrO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, edges with three CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.02–2.41 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.11–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, edges with three CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cr–O bond distances ranging from 1.98–2.15 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cr–O bond distances ranging from 1.98–2.15 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three CrO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three CrO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two CrO6 octahedra, corners with two FeO6 octahedra, edges with two CrO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the second O2- site, O2- is bonded to four Li1+ and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form OLi3CrFe2 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fifth O2- site, O2- is bonded to four Li1+, one Cr3+, and one Fe3+ atom to form OLi4CrFe octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded to four Li1+, one Cr3+, and one Fe3+ atom to form OLi4CrFe octahedra that share corners with six OLi2CrFe3 octahedra and edges with twelve OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3CrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the eighth O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe3+ atoms to form OLi2CrFe3 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr3+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the tenth O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°.