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Title: Materials Data on Ca2Mg by Materials Project

Abstract

Ca2Mg crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of edge, corner, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.94 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.32 Å.

Publication Date:
Other Number(s):
mp-1039462
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:
1752706
DOI:
https://doi.org/10.17188/1752706

Citation Formats

The Materials Project. Materials Data on Ca2Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752706.
The Materials Project. Materials Data on Ca2Mg by Materials Project. United States. doi:https://doi.org/10.17188/1752706
The Materials Project. 2020. "Materials Data on Ca2Mg by Materials Project". United States. doi:https://doi.org/10.17188/1752706. https://www.osti.gov/servlets/purl/1752706. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1752706,
title = {Materials Data on Ca2Mg by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Mg crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of edge, corner, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.94 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.32 Å.},
doi = {10.17188/1752706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}