DOI: 10.17188/1307633
title: Materials Data on Li2Cr(FeO3)2 by Materials Project

description: Li2Cr(FeO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 CrO6 octahedra, corners with five FeO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the second 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 three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.13–2.27 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 four CrO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 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 9–12°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 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 four LiO6 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 10–11°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 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 9–12°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi2CrFe2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi2CrFe2 square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi2CrFe2 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two Cr4+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi2Cr2Fe square pyramids. In the fifth O2- site, O2- is bonded to two Li1+, two Cr4+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi2Cr2Fe square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, two equivalent Cr4+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi2Cr2Fe square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids.