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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li7SbO6 by Materials Project

Li7SbO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent SbO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.43 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SbO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SbO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbO5 by Materials Project

Li5SbO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.15 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with three equivalent SbO6 octahedra, edges with three equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with six equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Sb5+ atom to form a mixture of corner and edge-sharing OLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Sb5+ atoms to form OLi4Sb2 octahedra that share corners with six OLi4Sb2 octahedra and edges with ten OLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the third O2- site, O2- is bonded to five Li1+ and one Sb5+ atom to form OLi5Sb octahedra that share corners with six OLi4Sb2 octahedra and edges with nine OLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–28°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb3O8 by Materials Project

LiSb3O8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Li–O bond distances ranging from 2.04–2.19 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 four equivalent LiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six SbO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbO3 by Materials Project

LiSbO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six equivalent SbO6 octahedra, edges with three equivalent SbO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–O bond distances ranging from 1.99–2.37 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with six equivalent LiO6 pentagonal pyramids, edges with two equivalent SbO6 octahedra, and edges with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbO4 by Materials Project

Li3SbO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are four shorter (2.07 Å) and two longer (2.57 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are two shorter (2.08 Å) and four longer (2.22 Å) Li–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. In the second O2- site, O2- is bonded to five Li1+ and one Sb5+ atom to form a mixture of edge and corner-sharing OLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 6–23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbO3 by Materials Project

LiSbO3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.03 Å) and three longer (2.22 Å) Li–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.02 Å) and three longer (2.03 Å) Sb–O bond lengths. O2- is bonded to two equivalent Li1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbO3 by Materials Project

LiSbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four SbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Li–O bond distances ranging from 2.11–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four SbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Li–O bond distances ranging from 2.11–2.34 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 four LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are four shorter (2.02 Å) and two longer (2.03 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 four LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are four shorter (2.02 Å) and two longer (2.03 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8SbO3 by Materials Project

Li8SbO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to one Sb2- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing LiSbO3 tetrahedra. The Li–Sb bond length is 2.49 Å. All Li–O bond lengths are 2.21 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗