DOI: 10.17188/1308665
title: Materials Data on Li4Cr2Fe5O12 by Materials Project

description: Li4Cr2Fe5O12 crystallizes in the monoclinic P2_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 a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three FeO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.02–2.27 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 CrO6 octahedra, corners with three FeO6 octahedra, edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.01–2.30 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 CrO6 octahedra, corners with three FeO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.05–2.31 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 corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Cr–O bond distances ranging from 2.00–2.10 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Cr–O bond distances ranging from 2.00–2.09 Å. There are five inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three FeO6 octahedra, edges with two CrO6 octahedra, edges with three FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three FeO6 octahedra, edges with two CrO6 octahedra, edges with three FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Fe–O bond distances ranging from 2.01–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cr3+, and two Fe+2.80+ atoms to form OLi2CrFe2 square pyramids that share corners with three OLi3CrFe2 octahedra, corners with six OLiCrFe3 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with two OLi2CrFe2 square pyramids. The corner-sharing octahedra tilt angles range from 1–14°. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and three Fe+2.80+ atoms to form OLiCrFe3 square pyramids that share corners with three OLi2CrFe3 octahedra, corners with six OLiCrFe3 square pyramids, edges with six OLi2CrFe3 octahedra, and edges with two OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the third O2- site, O2- is bonded to two Li1+, one Cr3+, and two Fe+2.80+ atoms to form OLi2CrFe2 square pyramids that share corners with three OLi3CrFe2 octahedra, corners with six OLiCrFe3 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with two OLi2CrFe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the fourth O2- site, O2- is bonded to one Li1+, one Cr3+, and three Fe+2.80+ atoms to form OLiCrFe3 square pyramids that share corners with three OLi2CrFe3 octahedra, corners with six OLiCrFe3 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with two OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. In the fifth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe+2.80+ atoms to form OLi3CrFe2 octahedra that share corners with three OLi2CrFe3 octahedra, corners with three OLiCrFe3 square pyramids, edges with six OLi2CrFe3 octahedra, and edges with six OLi2CrFe2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe+2.80+ atoms to form OLi2CrFe3 octahedra that share corners with three OLi3CrFe2 octahedra, corners with three OLi2CrFe2 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with six OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the seventh O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe+2.80+ atoms to form OLi3CrFe2 octahedra that share corners with three OLi3CrFe2 octahedra, corners with three OLi2CrFe2 square pyramids, edges with seven OLi3CrFe2 octahedra, and edges with five OLi2CrFe2 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe+2.80+ atoms to form OLi3CrFe2 octahedra that share corners with three OLi2CrFe3 octahedra, corners with three OLiCrFe3 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with six OLi2CrFe2 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe+2.80+ atoms to form OLi2CrFe3 octahedra that share corners with three OLi2CrFe3 octahedra, corners with three OLiCrFe3 square pyramids, edges with seven OLi3CrFe2 octahedra, and edges with five OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the tenth O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe+2.80+ atoms to form OLi2CrFe3 octahedra that share corners with three OLi3CrFe2 octahedra, corners with three OLi2CrFe2 square pyramids, edges with six OLi2CrFe3 octahedra, and edges with six OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr3+, and three Fe+2.80+ atoms to form OLiCrFe3 square pyramids that share corners with three OLi3CrFe2 octahedra, corners with six OLi2CrFe2 square pyramids, edges with five OLi2CrFe3 octahedra, and edges with three OLi2CrFe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the twelfth O2- site, O2- is bonded to two Li1+, one Cr3+, and two Fe+2.80+ atoms to form OLi2CrFe2 square pyramids that share corners with three OLi2CrFe3 octahedra, corners with six OLi2CrFe2 square pyramids, edges with five OLi3CrFe2 octahedra, and edges with three OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°.