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Title: Materials Data on In2Hg8As5Br7 by Materials Project

Abstract

(Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrobromic acid molecules, two In2AsBr6 clusters, and one Hg2As framework. In each In2AsBr6 cluster, In3+ is bonded to one As3- and three Br1- atoms to form corner-sharing InAsBr3 tetrahedra. The In–As bond length is 2.64 Å. All In–Br bond lengths are 2.58 Å. As3- is bonded in a linear geometry to two equivalent In3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the Hg2As framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.54 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths aremore » 2.53 Å. In the fourth Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1224585
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; In2Hg8As5Br7; As-Br-Hg-In
OSTI Identifier:
1662670
DOI:
https://doi.org/10.17188/1662670

Citation Formats

The Materials Project. Materials Data on In2Hg8As5Br7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662670.
The Materials Project. Materials Data on In2Hg8As5Br7 by Materials Project. United States. doi:https://doi.org/10.17188/1662670
The Materials Project. 2020. "Materials Data on In2Hg8As5Br7 by Materials Project". United States. doi:https://doi.org/10.17188/1662670. https://www.osti.gov/servlets/purl/1662670. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1662670,
title = {Materials Data on In2Hg8As5Br7 by Materials Project},
author = {The Materials Project},
abstractNote = {(Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrobromic acid molecules, two In2AsBr6 clusters, and one Hg2As framework. In each In2AsBr6 cluster, In3+ is bonded to one As3- and three Br1- atoms to form corner-sharing InAsBr3 tetrahedra. The In–As bond length is 2.64 Å. All In–Br bond lengths are 2.58 Å. As3- is bonded in a linear geometry to two equivalent In3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the Hg2As framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.54 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. In the fourth Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra.},
doi = {10.17188/1662670},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}