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Title: Materials Data on Hg3As8(S4Br3)2 by Materials Project

Abstract

Hg3As8(S4Br3)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Hg3As8(S4Br3)2 clusters. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent Br1- atoms. Both Hg–Br bond lengths are 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a single-bond geometry to one S2- atom. The Hg–S bond length is 3.25 Å. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to one S2- and one Br1- atom. The As–S bond length is 2.31 Å. The As–Br bond length is 2.41 Å. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.32 Å. In the fourth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.16 Å) and one longer (2.22 Å) As–S bond lengths. There aremore » four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two As2+ and one Br1- atom. The S–Br bond length is 2.85 Å. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+, one As2+, and one Br1- atom. The S–Br bond length is 2.21 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one S2- atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Hg2+ and one S2- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one As2+ atom.« less

Publication Date:
Other Number(s):
mp-1202978
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; Hg3As8(S4Br3)2; As-Br-Hg-S
OSTI Identifier:
1707151
DOI:
https://doi.org/10.17188/1707151

Citation Formats

The Materials Project. Materials Data on Hg3As8(S4Br3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707151.
The Materials Project. Materials Data on Hg3As8(S4Br3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707151
The Materials Project. 2019. "Materials Data on Hg3As8(S4Br3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707151. https://www.osti.gov/servlets/purl/1707151. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707151,
title = {Materials Data on Hg3As8(S4Br3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3As8(S4Br3)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Hg3As8(S4Br3)2 clusters. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent Br1- atoms. Both Hg–Br bond lengths are 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a single-bond geometry to one S2- atom. The Hg–S bond length is 3.25 Å. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to one S2- and one Br1- atom. The As–S bond length is 2.31 Å. The As–Br bond length is 2.41 Å. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.32 Å. In the fourth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.16 Å) and one longer (2.22 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two As2+ and one Br1- atom. The S–Br bond length is 2.85 Å. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+, one As2+, and one Br1- atom. The S–Br bond length is 2.21 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one S2- atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Hg2+ and one S2- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one As2+ atom.},
doi = {10.17188/1707151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}