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Title: Materials Data on Cs2MgH8(CO5)2 by Materials Project

Abstract

Cs2MgH8(CO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Cs–H bond length is 3.12 Å. There are a spread of Cs–O bond distances ranging from 3.05–3.17 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore » 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mg2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-733936
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; Cs2MgH8(CO5)2; C-Cs-H-Mg-O
OSTI Identifier:
1287727
DOI:
10.17188/1287727

Citation Formats

The Materials Project. Materials Data on Cs2MgH8(CO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287727.
The Materials Project. Materials Data on Cs2MgH8(CO5)2 by Materials Project. United States. doi:10.17188/1287727.
The Materials Project. 2020. "Materials Data on Cs2MgH8(CO5)2 by Materials Project". United States. doi:10.17188/1287727. https://www.osti.gov/servlets/purl/1287727. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287727,
title = {Materials Data on Cs2MgH8(CO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2MgH8(CO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Cs–H bond length is 3.12 Å. There are a spread of Cs–O bond distances ranging from 3.05–3.17 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mg2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.},
doi = {10.17188/1287727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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