Materials Data on Li4Cr2Fe3O10 by Materials Project

Abstract

Li4Cr2Fe3O10 crystallizes in the triclinic P1 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 FeO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.10–2.38 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the third 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 five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.13–2.24 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 four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.04–2.43 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Cr–O bond distances ranging from 1.85–2.15 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three 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 4–14°. There are a spread of Cr–O bond distances ranging from 1.96–2.12 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 corners with two equivalent LiO6 octahedra, corners with two CrO6 octahedra, corners with two FeO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 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 four LiO6 octahedra, edges with three CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr+3.50+, and three Fe3+ atoms to form OLiCrFe3 square pyramids that share corners with three OLi4CrFe octahedra, corners with six OLi3Cr2 square pyramids, edges with three OLi3CrFe2 octahedra, and edges with five OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three Li1+ and two Cr+3.50+ atoms to form OLi3Cr2 square pyramids that share corners with two OLi3CrFe2 octahedra, corners with seven OLiCrFe3 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with two OLi3CrFe square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. In the third O2- site, O2- is bonded to one Li1+, one Cr+3.50+, and three Fe3+ atoms to form OLiCrFe3 square pyramids that share corners with three OLi3CrFe2 octahedra, corners with six OLiCrFe3 square pyramids, edges with four OLi3CrFe2 octahedra, and edges with four OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the fourth O2- site, O2- is bonded to three Li1+, one Cr+3.50+, and two Fe3+ atoms to form OLi3CrFe2 octahedra that share corners with two OLi4CrFe octahedra, corners with four OLi3Cr2 square pyramids, edges with six OLi4CrFe octahedra, and edges with six OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 9–15°. In the fifth O2- site, O2- is bonded to three Li1+, one Cr+3.50+, and one Fe3+ atom to form OLi3CrFe square pyramids that share corners with three OLi4CrFe octahedra, corners with six OLiCrFe3 square pyramids, edges with four OLi3CrFe2 octahedra, and edges with four OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. In the sixth O2- site, O2- is bonded to four Li1+, one Cr+3.50+, and one Fe3+ atom to form OLi4CrFe octahedra that share corners with two OLi3CrFe2 octahedra, corners with four OLiCrFe3 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with six OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. In the seventh O2- site, O2- is bonded to two Li1+, one Cr+3.50+, and two Fe3+ atoms to form OLi2CrFe2 square pyramids that share corners with three OLi3CrFe2 octahedra, corners with six OLi3Cr2 square pyramids, edges with three OLi4CrFe octahedra, and edges with five OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. In the eighth O2- site, O2- is bonded to one Li1+, one Cr+3.50+, and three Fe3+ atoms to form OLiCrFe3 square pyramids that share corners with two OLi4CrFe octahedra, corners with seven OLiCrFe3 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with two OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr+3.50+ atoms to form OLi4Cr2 octahedra that share corners with two OLi4CrFe octahedra, corners with four OLi3Cr2 square pyramids, edges with five OLi3CrFe2 octahedra, and edges with seven OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the tenth O2- site, O2- is bonded to two Li1+, one Cr+3.50+, and three Fe3+ atoms to form OLi2CrFe3 octahedra that share corners with two OLi3CrFe2 octahedra, corners with four OLiCrFe3 square pyramids, edges with five OLi3CrFe2 octahedra, and edges with seven OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–15°.