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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Al3Cr3(SbO8)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlCr2SbO8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlCr2SbO8 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Al2CrSbO8 by Materials Project

Li2CrAl2SbO8 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 two equivalent CrO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the second 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 CrO6 octahedra, and corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.97 Å) Li–O bond length. 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, an edgeedge with one AlO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Li–O bond distances ranging from 1.81–1.97 Å. 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 1.97–2.06 Å. There are three 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, edges with four equivalent 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 1.83–2.00 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.89–2.00 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, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.88–2.00 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 six AlO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Al3+ atom to form distorted corner-sharing OLiAlCr2 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Al3+ atoms to form OLiAl3 tetrahedra that share corners with seven OLiAl3 tetrahedra and corners with two equivalent OLiAl2Sb trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Al3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Al3+, and one Sb5+ atom. In the fifth 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 sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded to one Li1+ and three Al3+ atoms to form distorted OLiAl3 tetrahedra that share corners with three equivalent OLiAl3 tetrahedra, corners with two equivalent OLiAlCrSb trigonal pyramids, edges with two equivalent OLiAl2Sb tetrahedra, and an edgeedge with one OLiAl2Sb trigonal pyramid. 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 three OLiAl3 tetrahedra, a cornercorner with one OLiAlCrSb trigonal pyramid, and an edgeedge with one OLiAlCrSb trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Al3+, and one Sb5+ atom to form distorted OLiAl2Sb tetrahedra that share corners with three OLiAl2Sb tetrahedra, a cornercorner with one OLiAl2Sb trigonal pyramid, edges with two OLiAl3 tetrahedra, and an edgeedge with one OLiAl2Sb trigonal pyramid. 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 four OLiAl2Sb tetrahedra and edges with three OLiAl3 tetrahedra.

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