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All sourcesNASA NTRSDOE OSTI
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 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 LiSbO3 by Materials Project

LiSbO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent SbO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight equivalent LiO4 tetrahedra and edges with three equivalent SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Sb5+ atoms to form distorted edge-sharing OLi2Sb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Sb5+ atoms. In the third 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 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↗