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Title: Materials Data on Hg12Se6O25 by Materials Project

Abstract

(Hg2SeO4)12O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three water molecules and one Hg2SeO4 framework. In the Hg2SeO4 framework, there are two 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 2.11–2.89 Å. In the second Hg2+ site, Hg2+ is bonded to seven O2- atoms to form distorted edge-sharing HgO7 pentagonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.65 Å. Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the second O2- site, O2- is bonded to four Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1195762
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; Hg12Se6O25; Hg-O-Se
OSTI Identifier:
1698954
DOI:
https://doi.org/10.17188/1698954

Citation Formats

The Materials Project. Materials Data on Hg12Se6O25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698954.
The Materials Project. Materials Data on Hg12Se6O25 by Materials Project. United States. doi:https://doi.org/10.17188/1698954
The Materials Project. 2020. "Materials Data on Hg12Se6O25 by Materials Project". United States. doi:https://doi.org/10.17188/1698954. https://www.osti.gov/servlets/purl/1698954. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1698954,
title = {Materials Data on Hg12Se6O25 by Materials Project},
author = {The Materials Project},
abstractNote = {(Hg2SeO4)12O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three water molecules and one Hg2SeO4 framework. In the Hg2SeO4 framework, there are two 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 2.11–2.89 Å. In the second Hg2+ site, Hg2+ is bonded to seven O2- atoms to form distorted edge-sharing HgO7 pentagonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.65 Å. Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the second O2- site, O2- is bonded to four Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom.},
doi = {10.17188/1698954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}