Materials Data on H10C5SeS2BrN3 by Materials Project
C3H7NH3C2N2SeS2Br crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four C2N2SeS2Br clusters. In each C2N2SeS2Br cluster, there are two inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ 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 1.67 Å. In the second C+1.20+ site, C+1.20+ 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 1.67 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. Se2- is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–S bond lengths. There are one shorter (3.05 Å) and one longer (3.11 Å) Se–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C+1.20+ and one Se2- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+1.20+ and one Se2- atom. Br1- is bonded in a 1-coordinate geometry to two equivalent Se2- 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:
- 1268353
- Report Number(s):
- mp-600217
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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