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Title: Materials Data on BaSnHgS4 by Materials Project

Abstract

BaHgSnS4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.38 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.81 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.38–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa2SnHgmore » tetrahedra. In the fourth S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa2SnHg trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-555954
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; BaSnHgS4; Ba-Hg-S-Sn
OSTI Identifier:
1269079
DOI:
https://doi.org/10.17188/1269079

Citation Formats

The Materials Project. Materials Data on BaSnHgS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269079.
The Materials Project. Materials Data on BaSnHgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1269079
The Materials Project. 2020. "Materials Data on BaSnHgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1269079. https://www.osti.gov/servlets/purl/1269079. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1269079,
title = {Materials Data on BaSnHgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaHgSnS4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.38 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.81 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.38–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa2SnHg tetrahedra. In the fourth S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa2SnHg trigonal pyramids.},
doi = {10.17188/1269079},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}