DOI: 10.17188/1711717
title: Materials Data on B13H27C6S3F4 by Materials Project

description: (BH)9(BC2H6S)3BF4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-six boranediylradical molecules, twelve BC2H6S clusters, and four BF4 clusters. In two of the BC2H6S clusters, B+0.69+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.91 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.93+ 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 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.93+ 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 1.80 Å. There are six inequivalent H+0.93+ sites. In the first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.69+ and two C4- atoms. In four of the BC2H6S clusters, B+0.69+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.90 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.93+ 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 C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.93+ 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. There are six inequivalent H+0.93+ sites. In the first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.69+ and two C4- atoms. In six of the BC2H6S clusters, B+0.69+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.91 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.93+ 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 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.93+ 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 1.80 Å. There are six inequivalent H+0.93+ sites. In the first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.69+ and two C4- atoms. In each BF4 cluster, B+0.69+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.42 Å) and one longer (1.43 Å) B–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B+0.69+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B+0.69+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B+0.69+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B+0.69+ atom.