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Title: Materials Data on CeMg2H7 by Materials Project

Abstract

CeMg2H7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.94–2.13 Å. Ce3+ is bonded to twelve H1- atoms to form distorted face-sharing CeH12 cuboctahedra. There are a spread of Ce–H bond distances ranging from 2.32–2.48 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ce3+ atoms. In the third H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing HCe2Mg2 tetrahedra. In the fourth H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent Ce3+ atoms to form distorted HCe2Mg2 tetrahedra that share corners with sixteen HCe2Mg2 tetrahedra and edges with four HMg4 tetrahedra.

Publication Date:
Other Number(s):
mp-697677
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; CeMg2H7; Ce-H-Mg
OSTI Identifier:
1285181
DOI:
10.17188/1285181

Citation Formats

The Materials Project. Materials Data on CeMg2H7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285181.
The Materials Project. Materials Data on CeMg2H7 by Materials Project. United States. doi:10.17188/1285181.
The Materials Project. 2020. "Materials Data on CeMg2H7 by Materials Project". United States. doi:10.17188/1285181. https://www.osti.gov/servlets/purl/1285181. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285181,
title = {Materials Data on CeMg2H7 by Materials Project},
author = {The Materials Project},
abstractNote = {CeMg2H7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.94–2.13 Å. Ce3+ is bonded to twelve H1- atoms to form distorted face-sharing CeH12 cuboctahedra. There are a spread of Ce–H bond distances ranging from 2.32–2.48 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ce3+ atoms. In the third H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing HCe2Mg2 tetrahedra. In the fourth H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent Ce3+ atoms to form distorted HCe2Mg2 tetrahedra that share corners with sixteen HCe2Mg2 tetrahedra and edges with four HMg4 tetrahedra.},
doi = {10.17188/1285181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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