DOI: 10.17188/1698565
title: Materials Data on Li2AlCr2SbO8 by Materials Project

description: Li2Cr2AlSbO8 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 equivalent AlO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There is three shorter (1.97 Å) and one longer (2.02 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three CrO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 1.78–1.99 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–1.99 Å. There are three 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 three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the second Cr3+ site, Cr3+ 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, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.07 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Al–O bond distances ranging from 1.87–2.04 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 CrO6 octahedra, corners with four equivalent AlO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are three shorter (2.02 Å) and three longer (2.07 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 tetrahedra that share corners with two equivalent OLiCr2Sb tetrahedra and corners with three equivalent OLiCr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Al3+ atoms to form corner-sharing OLiAl2Cr tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Al3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, a cornercorner with one OLiAl2Sb trigonal pyramid, and an edgeedge with one OLiCr2Sb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Al3+ atoms to form distorted OLiAl2Cr trigonal pyramids that share corners with four OLiCr2Sb tetrahedra and an edgeedge with one OLiAl2Sb trigonal pyramid. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb tetrahedra that share corners with two equivalent OLiCr3 tetrahedra, a cornercorner with one OLiAl2Cr trigonal pyramid, and an edgeedge with one OLiCr3 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Sb5+ atom to form distorted OLiAl2Sb trigonal pyramids that share corners with two equivalent OLiAl2Cr tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, and an edgeedge with one OLiAl2Cr trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom.