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Title: Materials Data on Cs4Mg3H10 by Materials Project

Abstract

Cs4Mg3H10 crystallizes in the orthorhombic Cmce 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 H1- atoms. There are a spread of Cs–H bond distances ranging from 3.13–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.05–3.18 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 8°. There are a spread of Mg–H bond distances ranging from 1.90–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form face-sharing MgH6 octahedra. There is four shorter (1.98 Å) and two longer (2.00 Å) Mg–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In themore » third H1- site, H1- is bonded in a distorted linear 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-697948
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; Cs4Mg3H10; Cs-H-Mg
OSTI Identifier:
1285263
DOI:
10.17188/1285263

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs4Mg3H10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285263.
Persson, Kristin, & Project, Materials. Materials Data on Cs4Mg3H10 by Materials Project. United States. doi:10.17188/1285263.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs4Mg3H10 by Materials Project". United States. doi:10.17188/1285263. https://www.osti.gov/servlets/purl/1285263. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1285263,
title = {Materials Data on Cs4Mg3H10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs4Mg3H10 crystallizes in the orthorhombic Cmce 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 H1- atoms. There are a spread of Cs–H bond distances ranging from 3.13–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.05–3.18 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 8°. There are a spread of Mg–H bond distances ranging from 1.90–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form face-sharing MgH6 octahedra. There is four shorter (1.98 Å) and two longer (2.00 Å) Mg–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the third H1- site, H1- is bonded in a distorted linear 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.},
doi = {10.17188/1285263},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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