Materials Data on LiCaBO3 by Materials Project

Abstract

LiCaBO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.67 Å. Ca2+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.53 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three equivalent Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Ca2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Li1+, one Ca2+, and one B3+ atom.