DOI: 10.17188/1302823
title: Materials Data on Li2AlCr2SbO8 by Materials Project

description: Li2Cr2AlSbO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 AlO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. 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 58–61°. There is three shorter (1.97 Å) and one longer (1.98 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, corners with three equivalent SbO6 octahedra, and corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three AlO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There is one shorter (1.82 Å) and three longer (1.97 Å) Li–O bond length. In the fifth 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 AlO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.77–1.97 Å. In the sixth 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 1.79–1.97 Å. In the seventh 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 AlO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Li–O bond distances ranging from 1.77–1.98 Å. In the eighth 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 1.81–1.98 Å. In the ninth 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, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Li–O bond distances ranging from 1.77–1.98 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. All Li–O bond lengths are 1.97 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is three shorter (1.97 Å) and one longer (1.99 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two 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 are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are twelve 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, edges with four CrO6 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 1.96–2.07 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 1.95–2.06 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, 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 fourth 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, edges with four CrO6 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 1.96–2.07 Å. In the fifth 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 1.96–2.06 Å. In the sixth 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 seventh 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, edges with four CrO6 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 1.96–2.06 Å. In the eighth 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 1.96–2.06 Å. In the ninth 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 1.96–2.06 Å. In the tenth 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 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 52–53°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the eleventh 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 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 1.99–2.07 Å. In the twelfth 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 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 52–53°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 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 AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the second Al3+ site, 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. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 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 AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the fourth Al3+ site, 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 four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the fifth Al3+ site, 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. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 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 AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances