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Title: Materials Data on Hg2SeO5 by Materials Project

Abstract

Hg2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.09–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.72 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.80 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.81 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. There are ten inequivalent O2- sites. In themore » first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30123
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; Hg2SeO5; Hg-O-Se
OSTI Identifier:
1204547
DOI:
https://doi.org/10.17188/1204547

Citation Formats

The Materials Project. Materials Data on Hg2SeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204547.
The Materials Project. Materials Data on Hg2SeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1204547
The Materials Project. 2020. "Materials Data on Hg2SeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1204547. https://www.osti.gov/servlets/purl/1204547. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1204547,
title = {Materials Data on Hg2SeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.09–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.72 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.80 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.81 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms.},
doi = {10.17188/1204547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}