Materials Data on CsB9H14 by Materials Project

Abstract

CsB7H12(BH)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four boranediylradical molecules and two CsB7H12 ribbons oriented in the (1, 0, 0) direction. In each CsB7H12 ribbon, Cs1+ is bonded in a 1-coordinate geometry to six H1+ atoms. There are a spread of Cs–H bond distances ranging from 2.90–3.24 Å. There are seven inequivalent B+1.67- sites. In the first B+1.67- site, B+1.67- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.20 Å) and one longer (1.34 Å) B–H bond length. In the second B+1.67- site, B+1.67- is bonded in a distorted bent 120 degrees geometry to two H1+ atoms. Both B–H bond lengths are 1.21 Å. In the third B+1.67- site, B+1.67- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.20 Å) and one longer (1.30 Å) B–H bond length. In the fourth B+1.67- site, B+1.67- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.37 Å. In the fifth B+1.67- site, B+1.67- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.20 Å) and one longer (1.38 Å) B–H bond length. In the sixth B+1.67- site, B+1.67- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the seventh B+1.67- site, B+1.67- is bonded in a single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.67- atom. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.67- atoms. In the eighth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.67- atoms. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.67- atom. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one B+1.67- atom. In the twelfth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.67- atoms.