Materials Data on BeH12C4(SBr)2 by Materials Project

Abstract

BeC4H12(SBr)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four BeC4H12(SBr)2 clusters. Be2+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent Br1- atoms. Both Be–S bond lengths are 2.17 Å. Both Be–Br bond lengths are 2.13 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. S2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two C2- atoms. Br1- is bonded in a single-bond geometry to one Be2+ atom.