Materials Data on LiB2SbO6 by Materials Project

Abstract

LiB2SbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO5 trigonal bipyramid and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.96–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one B3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sb5+ atom.