Materials Data on B9H8S by Materials Project
BHB8H7S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules and two B8H7S clusters. In each B8H7S cluster, there are eight inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to five B+0.33- and one S1- atom. There are a spread of B–B bond distances ranging from 1.70–1.95 Å. The B–S bond length is 1.94 Å. In the second B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–H bond length is 1.20 Å. In the third B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the fourth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.19 Å. In the fifth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–H bond length is 1.19 Å. In the sixth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to two B+0.33-, one H+0.50+, and one S1- atom. The B–B bond length is 1.92 Å. The B–H bond length is 1.19 Å. The B–S bond length is 1.92 Å. In the seventh B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four B+0.33-, one H+0.50+, and one S1- atom. The B–B bond length is 1.91 Å. The B–H bond length is 1.19 Å. The B–S bond length is 1.93 Å. In the eighth B+0.33- site, B+0.33- is bonded in a 2-coordinate geometry to two B+0.33-, one H+0.50+, and one S1- atom. The B–H bond length is 1.19 Å. The B–S bond length is 1.92 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. S1- is bonded in a 4-coordinate geometry to four B+0.33- atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1201409
- Report Number(s):
- mp-27202
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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