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Title: Materials Data on Hg4AsI5 by Materials Project

Abstract

Hg4AsI5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Hg4AsI5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.74 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.67 Å. In the third Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.69 Å. As3- is bonded in a tetrahedral geometrymore » to four Hg2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth I1- site, I1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms.« less

Publication Date:
Other Number(s):
mp-567798
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; Hg4AsI5; As-Hg-I
OSTI Identifier:
1274055
DOI:
https://doi.org/10.17188/1274055

Citation Formats

The Materials Project. Materials Data on Hg4AsI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274055.
The Materials Project. Materials Data on Hg4AsI5 by Materials Project. United States. doi:https://doi.org/10.17188/1274055
The Materials Project. 2020. "Materials Data on Hg4AsI5 by Materials Project". United States. doi:https://doi.org/10.17188/1274055. https://www.osti.gov/servlets/purl/1274055. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274055,
title = {Materials Data on Hg4AsI5 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg4AsI5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Hg4AsI5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.74 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.67 Å. In the third Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.69 Å. As3- is bonded in a tetrahedral geometry to four Hg2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth I1- site, I1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms.},
doi = {10.17188/1274055},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}