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Title: Materials Data on Hg5(SbI3)2 by Materials Project

Abstract

Hg5(SbI3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.75 Å. There are a spread of Hg–I bond distances ranging from 2.78–3.28 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Sb2- and two I1- atoms. The Hg–Sb bond length is 2.73 Å. There are one shorter (2.73 Å) and one longer (3.41 Å) Hg–I bond lengths. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.74 Å. There are a spread of Hg–I bond distances ranging from 2.84–3.55 Å. In the fourth Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.75 Å. There are a spread of Hg–I bond distances ranging from 2.98–3.14 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Sb2- and four I1- atoms. The Hg–Sb bond lengthmore » is 2.78 Å. There are a spread of Hg–I bond distances ranging from 2.83–3.87 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb2- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb2- site, Sb2- is bonded in a tetrahedral geometry to three Hg2+ and one Sb2- atom. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to three Hg2+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Hg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28889
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; Hg5(SbI3)2; Hg-I-Sb
OSTI Identifier:
1202965
DOI:
https://doi.org/10.17188/1202965

Citation Formats

The Materials Project. Materials Data on Hg5(SbI3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202965.
The Materials Project. Materials Data on Hg5(SbI3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202965
The Materials Project. 2020. "Materials Data on Hg5(SbI3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202965. https://www.osti.gov/servlets/purl/1202965. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1202965,
title = {Materials Data on Hg5(SbI3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg5(SbI3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.75 Å. There are a spread of Hg–I bond distances ranging from 2.78–3.28 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Sb2- and two I1- atoms. The Hg–Sb bond length is 2.73 Å. There are one shorter (2.73 Å) and one longer (3.41 Å) Hg–I bond lengths. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.74 Å. There are a spread of Hg–I bond distances ranging from 2.84–3.55 Å. In the fourth Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.75 Å. There are a spread of Hg–I bond distances ranging from 2.98–3.14 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Sb2- and four I1- atoms. The Hg–Sb bond length is 2.78 Å. There are a spread of Hg–I bond distances ranging from 2.83–3.87 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb2- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb2- site, Sb2- is bonded in a tetrahedral geometry to three Hg2+ and one Sb2- atom. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to three Hg2+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Hg2+ atoms.},
doi = {10.17188/1202965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}