Materials Data on Li4Al3Cr3(SbO8)2 by Materials Project

Abstract

Li4Cr3Al3(SbO8)2 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 CrO6 octahedra, and corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. In the second 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 1.80–1.97 Å. In the third 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 1.78–1.98 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 AlO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.96–1.98 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 three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 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, an edgeedge with one SbO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are two 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, an edgeedge with one SbO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.84–2.00 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, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.86–2.03 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, an edgeedge with one AlO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are three shorter (2.01 Å) and three longer (2.06 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 two equivalent AlO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. 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 in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with four OLiAlCr2 tetrahedra, a cornercorner with one OLiAl2Cr trigonal pyramid, and edges with two equivalent OLiAlCrSb tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Al3+ atom to form OLiAlCr2 tetrahedra that share corners with four equivalent OLiAlCrSb tetrahedra and corners with two equivalent OLiCr2Sb trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Al3+ atoms to form corner-sharing OLiAl2Cr tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom to form distorted OLiAlCrSb tetrahedra that share corners with three OLiAlCr2 tetrahedra, corners with two OLiAl2Cr trigonal pyramids, an edgeedge with one OLiAlCrSb tetrahedra, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Al3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom to form distorted OLiAlCrSb trigonal pyramids that share corners with two equivalent OLiAl2Cr tetrahedra, corners with two OLiAlCrSb trigonal pyramids, and edges with three OLiAlCrSb trigonal pyramids. In the tenth 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 five OLiAl2Cr tetrahedra, a cornercorner with one OLiCr2Sb trigonal pyramid, and edges with three OLiAlCrSb trigonal pyramids. In the eleventh 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 twelfth 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, corners with two equivalent OLiAlCrSb trigonal pyramids, and edges with three OLiAlCrSb trigonal pyramids.