Materials Data on CsHgC3(SN)3 by Materials Project
CsHgC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six N3- and three S2- atoms. There are a spread of Cs–N bond distances ranging from 3.22–3.68 Å. There are a spread of Cs–S bond distances ranging from 3.85–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- and one S2- atom. There are a spread of Cs–N bond distances ranging from 3.33–3.54 Å. The Cs–S bond length is 4.06 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one N3- and four S2- atoms. The Hg–N bond length is 3.19 Å. There are a spread of Hg–S bond distances ranging from 2.48–3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a trigonal bipyramidal geometry to one N3- and four S2- atoms. The Hg–N bond length is 3.12 Å. There are a spread of Hg–S bond distances ranging from 2.48–3.24 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ 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 1.66 Å. In the second C4+ site, C4+ 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 1.66 Å. In the third C4+ site, C4+ 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 1.66 Å. In the fourth C4+ site, C4+ 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 fifth C4+ site, C4+ 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 1.66 Å. In the sixth C4+ site, C4+ 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 1.66 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+ and one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one Cs1+, one Hg2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a single-bond geometry to two Cs1+, one C4+, and one S2- atom. The N–S bond length is 3.16 Å. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+, one C4+, and one S2- atom. The N–S bond length is 3.23 Å. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Hg2+, and one C4+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, two Hg2+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, two Hg2+, one C4+, and one N3- atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+, one Hg2+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+, one C4+, and one N3- atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Hg2+, and one C4+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one C4+ 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:
- 1710362
- Report Number(s):
- mp-1196478
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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