DOI: 10.17188/1302442
title: Materials Data on Li4Cr2Fe3Sb3O16 by Materials Project

description: Li4Cr2Fe3Sb3O16 is Spinel-derived structured and 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 four O2- atoms to form LiO4 trigonal pyramids that share corners with three equivalent CrO6 octahedra, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SbO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 1.82–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four FeO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–2.17 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 equivalent SbO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.23 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.95–2.39 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 CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. There are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and two Sb+4.33+ atoms to form distorted OLiCrSb2 trigonal pyramids that share corners with four OLiFeSb2 tetrahedra and edges with two OLiCrFeSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.33+ atoms to form distorted OLiFeSb2 tetrahedra that share corners with four OLiCrFeSb tetrahedra and corners with two equivalent OLiCrSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb+4.33+ atom to form distorted corner-sharing OLiFe2Sb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom to form distorted OLiCrFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, an edgeedge with one OLiCrFeSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom to form distorted OLiCrFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, an edgeedge with one OLiCrFeSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Sb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sb+4.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two Fe3+ atoms to form distorted corner-sharing OLiCrFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom.