DOI: 10.17188/1281978
title: Materials Data on Li2CrFe3O8 by Materials Project

description: Li2CrFe3O8 is Spinel-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 four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fourth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Cr–O bond lengths. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with ten OLiFe3 trigonal pyramids, an edgeedge with one OLiCrFe2 tetrahedra, and edges with two OLiCrFe2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with ten OLiCrFe2 trigonal pyramids and edges with three OLiFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with ten OLiFe3 trigonal pyramids, an edgeedge with one OLiCrFe2 tetrahedra, and edges with two OLiCrFe2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiFe3 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiCrFe2 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiCrFe2 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with eleven OLiFe3 trigonal pyramids and edges with two OLiCrFe2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with ten OLiFe3 trigonal pyramids and edges with three OLiCrFe2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiCrFe2 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with eleven OLiCrFe2 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with eleven OLiFe3 trigonal pyramids and edges with two OLiCrFe2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Cr5+,