Materials Data on LiBSbO3 by Materials Project

Abstract

LiBSbO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiBSbO3 sheet oriented in the (0, 0, 1) direction. Li is bonded to four O atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Sb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Sb–O bond distances ranging from 2.09–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one B, and one Sb atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one B, and one Sb atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one B, and one Sb atom.