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Title: Materials Data on Cs3MgH5 by Materials Project

Abstract

Cs3MgH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.09–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.20 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.

Publication Date:
Other Number(s):
mp-643895
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; Cs3MgH5; Cs-H-Mg
OSTI Identifier:
1280371
DOI:
10.17188/1280371

Citation Formats

The Materials Project. Materials Data on Cs3MgH5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280371.
The Materials Project. Materials Data on Cs3MgH5 by Materials Project. United States. doi:10.17188/1280371.
The Materials Project. 2020. "Materials Data on Cs3MgH5 by Materials Project". United States. doi:10.17188/1280371. https://www.osti.gov/servlets/purl/1280371. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280371,
title = {Materials Data on Cs3MgH5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3MgH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.09–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.20 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.},
doi = {10.17188/1280371},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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