DOI: 10.17188/1682789
title: Materials Data on B5H7S by Materials Project

description: B5H7S is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B5H7S clusters. there are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to five B+0.60- and one S2- atom. There is two shorter (1.77 Å) and three longer (1.78 Å) B–B bond length. The B–S bond length is 1.86 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to five B+0.60- and one S2- atom. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. The B–S bond length is 1.87 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to two B+0.60- and one H+0.71+ atom. The B–H bond length is 1.19 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H+0.71+ atom. The B–H bond length is 1.19 Å. In the fifth B+0.60- site, B+0.60- is bonded in a water-like geometry to two B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to one B+0.60- and three H+0.71+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the seventh B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the eighth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the ninth B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the tenth B+0.60- site, B+0.60- is bonded in a water-like geometry to one B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are fourteen inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.34 Å. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the ninth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the tenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the eleventh H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the twelfth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the thirteenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourteenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.60- and one H+0.71+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.60- and one H+0.71+ atom.