Materials Data on Li4Cr3FeO8 by Materials Project

Abstract

Li4Cr3FeO8 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 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 4–5°. There are a spread of Li–O bond distances ranging from 2.16–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Li–O bond lengths are 2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are three shorter (2.17 Å) and three 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 FeO6 octahedra, corners with five CrO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.16 Å) and five longer (2.18 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four FeO6 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 4–6°. There are a spread of Li–O bond distances ranging from 2.15–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CrO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are three shorter (2.16 Å) and three longer (2.18 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CrO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 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 2.16–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.16 Å) and five longer (2.18 Å) Li–O bond lengths. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Cr–O bond lengths are 2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Cr–O bond lengths are 2.03 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two 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 FeO6 octahedra, edges with five CrO6 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 second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Fe–O bond lengths are 2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Cr2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Fe 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 edge and corner-sharing OLi3CrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form OLi3Cr2Fe octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3CrFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form OLi3Cr2Fe octahedra that share corners with six OLi3Cr2Fe octahedra and edges with twelve OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form OLi3Cr2Fe octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr2Fe octahedra and edges with twelve OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form OLi3Cr2Fe octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3CrFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form OLi3Cr2Fe octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3CrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr2Fe octahedra and edges with twelve OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form OLi3CrFe2 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°.