Materials Data on BiH6C3(S2N)3 by Materials Project
C3BiH6(NS2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C3BiH6(NS2)3 cluster. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. There is one shorter (1.70 Å) and one longer (1.73 Å) C–S bond length. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.70 Å) and one longer (1.73 Å) C–S bond length. Bi3+ is bonded to seven S2- atoms to form distorted edge-sharing BiS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.69–3.30 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one C4+ and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1653034
- Report Number(s):
- mp-1204400
- Country of Publication:
- United States
- Language:
- English
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