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Title: Materials Data on Hg3(SeI)2 by Materials Project

Abstract

Hg3Se2I2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two equivalent I1- atoms. Both Hg–Se bond lengths are 2.60 Å. Both Hg–I bond lengths are 3.19 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four I1- atoms. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.19–3.83 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent Se2- and three I1- atoms. Both Hg–Se bond lengths are 2.59 Å. There are a spread of Hg–I bond distances ranging from 3.12–3.82 Å. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to four equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to six Hg2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-29955
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; Hg3(SeI)2; Hg-I-Se
OSTI Identifier:
1204386
DOI:
https://doi.org/10.17188/1204386

Citation Formats

The Materials Project. Materials Data on Hg3(SeI)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204386.
The Materials Project. Materials Data on Hg3(SeI)2 by Materials Project. United States. doi:https://doi.org/10.17188/1204386
The Materials Project. 2020. "Materials Data on Hg3(SeI)2 by Materials Project". United States. doi:https://doi.org/10.17188/1204386. https://www.osti.gov/servlets/purl/1204386. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1204386,
title = {Materials Data on Hg3(SeI)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3Se2I2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two equivalent I1- atoms. Both Hg–Se bond lengths are 2.60 Å. Both Hg–I bond lengths are 3.19 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four I1- atoms. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.19–3.83 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent Se2- and three I1- atoms. Both Hg–Se bond lengths are 2.59 Å. There are a spread of Hg–I bond distances ranging from 3.12–3.82 Å. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to four equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to six Hg2+ atoms.},
doi = {10.17188/1204386},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}