Materials Data on CsB3H8 by Materials Project

Abstract

CsB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four CsB3H8 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two H1+ atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Cs–H bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.47 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to two B3- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.