DOI: 10.17188/1307737
title: Materials Data on Li4Cr3Cu3(SbO8)2 by Materials Project

description: Li4Cr3Cu3(SbO8)2 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 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four CuO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.80–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two CuO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.81–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four CrO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 1.95–2.05 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.94–2.14 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.94–2.15 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–O bond distances ranging from 1.98–2.10 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are three shorter (2.00 Å) and three longer (2.07 Å) Sb–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cu2+, and one Sb5+ atom to form distorted OLiCu2Sb tetrahedra that share corners with two equivalent OLiCrCu2 tetrahedra, a cornercorner with one OLiCr2Cu trigonal pyramid, and an edgeedge with one OLiCrCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Cr4+, and two Cu2+ atoms to form distorted OLiCrCu2 tetrahedra that share corners with four OLiCrCu2 tetrahedra, a cornercorner with one OLiCr2Sb trigonal pyramid, and an edgeedge with one OLiCu2Sb tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Cu2+ atoms to form corner-sharing OLiCrCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu tetrahedra that share corners with two equivalent OLiCrCuSb tetrahedra and corners with five OLiCr2Cu trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom to form distorted OLiCrCuSb tetrahedra that share corners with three OLiCrCu2 tetrahedra, a cornercorner with one OLiCr2Sb trigonal pyramid, and edges with two OLiCr2Cu trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with four OLiCu2Sb tetrahedra, an edgeedge with one OLiCrCuSb tetrahedra, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with four OLiCrCu2 tetrahedra, an edgeedge with one OLiCrCuSb tetrahedra, and an edgeedge with one OLiCr2Cu trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom.