Materials Data on Ca(BH)2 by Materials Project

Abstract

CaB2H2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four CaB2H2 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Ca–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one B atom.