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Title: Materials Data on SnHg2(SBr)2 by Materials Project

Abstract

Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. The Hg–Br bond length is 3.38 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to three S2- and one Br1- atom. There are a spread of Hg–S bond distances ranging from 2.38–3.25 Å. The Hg–Br bond length is 3.43 Å. Sn2+ is bonded to one S2- and three Br1- atoms to form distorted edge-sharing SnSBr3 trigonal pyramids. The Sn–S bond length is 2.91 Å. There are a spread of Sn–Br bond distances ranging from 2.68–3.03 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Sn2+more » atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Sn2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554096
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SnHg2(SBr)2; Br-Hg-S-Sn
OSTI Identifier:
1267735
DOI:
10.17188/1267735

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SnHg2(SBr)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267735.
Persson, Kristin, & Project, Materials. Materials Data on SnHg2(SBr)2 by Materials Project. United States. doi:10.17188/1267735.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SnHg2(SBr)2 by Materials Project". United States. doi:10.17188/1267735. https://www.osti.gov/servlets/purl/1267735. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267735,
title = {Materials Data on SnHg2(SBr)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. The Hg–Br bond length is 3.38 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to three S2- and one Br1- atom. There are a spread of Hg–S bond distances ranging from 2.38–3.25 Å. The Hg–Br bond length is 3.43 Å. Sn2+ is bonded to one S2- and three Br1- atoms to form distorted edge-sharing SnSBr3 trigonal pyramids. The Sn–S bond length is 2.91 Å. There are a spread of Sn–Br bond distances ranging from 2.68–3.03 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Sn2+ atoms.},
doi = {10.17188/1267735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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