Materials Data on Si(Hg2S3)2 by Materials Project
Hg4SiS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.58–3.30 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.57–2.68 Å. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.74 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.56–2.70 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four HgS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Si4+ 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:
- 1192792
- Report Number(s):
- mp-17948
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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