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Title: Materials Data on SrMgH4 by Materials Project

Abstract

SrMgH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sr–H bond distances ranging from 2.44–2.80 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Mg–H bond distances ranging from 1.89–2.02 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Mg2+ atom. In the second H1- site, H1- is bonded to three equivalent Sr2+ and one Mg2+ atom to form distorted corner-sharing HSr3Mg trigonal pyramids. In the third H1- site, H1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms.

Publication Date:
Other Number(s):
mp-643009
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; SrMgH4; H-Mg-Sr
OSTI Identifier:
1280236
DOI:
10.17188/1280236

Citation Formats

The Materials Project. Materials Data on SrMgH4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280236.
The Materials Project. Materials Data on SrMgH4 by Materials Project. United States. doi:10.17188/1280236.
The Materials Project. 2020. "Materials Data on SrMgH4 by Materials Project". United States. doi:10.17188/1280236. https://www.osti.gov/servlets/purl/1280236. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280236,
title = {Materials Data on SrMgH4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrMgH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sr–H bond distances ranging from 2.44–2.80 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Mg–H bond distances ranging from 1.89–2.02 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Mg2+ atom. In the second H1- site, H1- is bonded to three equivalent Sr2+ and one Mg2+ atom to form distorted corner-sharing HSr3Mg trigonal pyramids. In the third H1- site, H1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1280236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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