Materials Data on LiCaBO3 by Materials Project

Abstract

LiCaBO3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ca–O bond distances ranging from 2.38–2.52 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+, one Ca2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi4CaB octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Ca2+, and one B3+ atom.