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Title: Materials Data on Ca2Mg by Materials Project

Abstract

Ca2Mg crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.62–3.71 Å. There are two shorter (3.68 Å) and two longer (3.71 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, edges with eighteen CaCa8Mg4 cuboctahedra, and faces with twelve equivalent CaCa8Mg4 cuboctahedra. All Ca–Mg bond lengths are 3.68 Å. Mg is bonded in a 9-coordinate geometry to nine Ca atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1039332
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; Ca2Mg; Ca-Mg
OSTI Identifier:
1672265
DOI:
10.17188/1672265

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672265.
Persson, Kristin, & Project, Materials. Materials Data on Ca2Mg by Materials Project. United States. doi:10.17188/1672265.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2Mg by Materials Project". United States. doi:10.17188/1672265. https://www.osti.gov/servlets/purl/1672265. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672265,
title = {Materials Data on Ca2Mg by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2Mg crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.62–3.71 Å. There are two shorter (3.68 Å) and two longer (3.71 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, edges with eighteen CaCa8Mg4 cuboctahedra, and faces with twelve equivalent CaCa8Mg4 cuboctahedra. All Ca–Mg bond lengths are 3.68 Å. Mg is bonded in a 9-coordinate geometry to nine Ca atoms.},
doi = {10.17188/1672265},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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