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Title: Materials Data on Ba3Sr(HgO2)4 by Materials Project

Abstract

Ba3Sr(HgO2)4 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.70 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.67 Å) and three longer (2.79 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. In the second Sr2+ site, Sr2+more » is bonded in a 6-coordinate geometry to six O2- atoms. All Sr–O bond lengths are 2.56 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.02 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Hg2+ atom.« less

Publication Date:
Other Number(s):
mp-1228453
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; Ba3Sr(HgO2)4; Ba-Hg-O-Sr
OSTI Identifier:
1686626
DOI:
https://doi.org/10.17188/1686626

Citation Formats

The Materials Project. Materials Data on Ba3Sr(HgO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686626.
The Materials Project. Materials Data on Ba3Sr(HgO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1686626
The Materials Project. 2020. "Materials Data on Ba3Sr(HgO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1686626. https://www.osti.gov/servlets/purl/1686626. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1686626,
title = {Materials Data on Ba3Sr(HgO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Sr(HgO2)4 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.70 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.67 Å) and three longer (2.79 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Sr–O bond lengths are 2.56 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.02 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Hg2+ atom.},
doi = {10.17188/1686626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}