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Title: Materials Data on GaHg3AsSCl4 by Materials Project

Abstract

Hg3AsSGaCl4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four GaCl4 clusters and two Hg3AsS sheets oriented in the (0, 0, 1) direction. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.23 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each Hg3AsS sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.53 Å. The Hg–S bond length is 2.47 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.53 Å. The Hg–S bond length is 2.47 Å. As3- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. S2- ismore » bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1225472
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; GaHg3AsSCl4; As-Cl-Ga-Hg-S
OSTI Identifier:
1711479
DOI:
https://doi.org/10.17188/1711479

Citation Formats

The Materials Project. Materials Data on GaHg3AsSCl4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711479.
The Materials Project. Materials Data on GaHg3AsSCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1711479
The Materials Project. 2019. "Materials Data on GaHg3AsSCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1711479. https://www.osti.gov/servlets/purl/1711479. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1711479,
title = {Materials Data on GaHg3AsSCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3AsSGaCl4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four GaCl4 clusters and two Hg3AsS sheets oriented in the (0, 0, 1) direction. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.23 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each Hg3AsS sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.53 Å. The Hg–S bond length is 2.47 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.53 Å. The Hg–S bond length is 2.47 Å. As3- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. S2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.},
doi = {10.17188/1711479},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}