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Title: Materials Data on Cu2SiHgS4 by Materials Project

Abstract

Cu2HgSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.34 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.59–2.61 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form distorted corner-sharing SCu2SiHg tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing SCu2SiHg tetrahedra. In the third S2- site, S2- is bonded tomore » two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing SCu2SiHg tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1106310
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cu2SiHgS4; Cu-Hg-S-Si
OSTI Identifier:
1706073
DOI:
https://doi.org/10.17188/1706073

Citation Formats

The Materials Project. Materials Data on Cu2SiHgS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1706073.
The Materials Project. Materials Data on Cu2SiHgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1706073
The Materials Project. 2020. "Materials Data on Cu2SiHgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1706073. https://www.osti.gov/servlets/purl/1706073. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1706073,
title = {Materials Data on Cu2SiHgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2HgSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.34 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.59–2.61 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form distorted corner-sharing SCu2SiHg tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing SCu2SiHg tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing SCu2SiHg tetrahedra.},
doi = {10.17188/1706073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}