Materials Data on CaB2H3 by Materials Project

Abstract

CaB2H3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CaB2H3 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Ca–H bond distances ranging from 2.11–2.55 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.23 Å. In the second B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) B–H bond length. There are three inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the second H site, H is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one B atom. In the third H site, H is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom.