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Title: Materials Data on CsAlH24(SeO10)2 by Materials Project

Abstract

CsAlH24(SeO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.27 Å. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. There are fourmore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24523
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; CsAlH24(SeO10)2; Al-Cs-H-O-Se
OSTI Identifier:
1200133
DOI:
https://doi.org/10.17188/1200133

Citation Formats

The Materials Project. Materials Data on CsAlH24(SeO10)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1200133.
The Materials Project. Materials Data on CsAlH24(SeO10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200133
The Materials Project. 2019. "Materials Data on CsAlH24(SeO10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200133. https://www.osti.gov/servlets/purl/1200133. Pub date:Wed Oct 23 00:00:00 EDT 2019
@article{osti_1200133,
title = {Materials Data on CsAlH24(SeO10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAlH24(SeO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.27 Å. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom.},
doi = {10.17188/1200133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {10}
}