Materials Data on BH5CSN2 by Materials Project
BCN2H5S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCN2H5S clusters. B3+ is bonded in a tetrahedral geometry to two N3- and two equivalent H+0.60+ atoms. There is one shorter (1.51 Å) and one longer (1.61 Å) B–N bond length. Both B–H bond lengths are 1.22 Å. C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one B3+ and one C2+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three H+0.60+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B3+ atom. S2- is bonded in a single-bond geometry to one C2+ atom.
- 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:
- 1286225
- Report Number(s):
- mp-706606
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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