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Title: Materials Data on Cs3H(SeO4)2 by Materials Project

Abstract

Cs3H(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (3.14 Å) and four longer (3.23 Å) Cs–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-23980
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; Cs3H(SeO4)2; Cs-H-O-Se
OSTI Identifier:
1199843
DOI:
https://doi.org/10.17188/1199843

Citation Formats

The Materials Project. Materials Data on Cs3H(SeO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199843.
The Materials Project. Materials Data on Cs3H(SeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199843
The Materials Project. 2020. "Materials Data on Cs3H(SeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199843. https://www.osti.gov/servlets/purl/1199843. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199843,
title = {Materials Data on Cs3H(SeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3H(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (3.14 Å) and four longer (3.23 Å) Cs–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom.},
doi = {10.17188/1199843},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}