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Title: Materials Data on CsMgH3 by Materials Project

Abstract

CsMgH3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Cs–H bond distances ranging from 3.11–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.16–3.33 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–H bond distances ranging from 1.97–2.03 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted face-sharing MgH6 octahedra. There are a spread of Mg–H bond distances ranging from 1.87–2.11 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the thirdmore » H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the fifth H1- site, H1- is bonded in a linear geometry to four Cs1+ and two equivalent Mg2+ atoms.« less

Publication Date:
Other Number(s):
mp-571020
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; CsMgH3; Cs-H-Mg
OSTI Identifier:
1272882
DOI:
10.17188/1272882

Citation Formats

The Materials Project. Materials Data on CsMgH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272882.
The Materials Project. Materials Data on CsMgH3 by Materials Project. United States. doi:10.17188/1272882.
The Materials Project. 2020. "Materials Data on CsMgH3 by Materials Project". United States. doi:10.17188/1272882. https://www.osti.gov/servlets/purl/1272882. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1272882,
title = {Materials Data on CsMgH3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMgH3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Cs–H bond distances ranging from 3.11–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.16–3.33 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–H bond distances ranging from 1.97–2.03 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted face-sharing MgH6 octahedra. There are a spread of Mg–H bond distances ranging from 1.87–2.11 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the fifth H1- site, H1- is bonded in a linear geometry to four Cs1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1272882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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