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Title: Materials Data on Ca2Mg by Materials Project

Abstract

Ca2Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of corner, edge, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.79 Å) and six longer (3.88 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form distorted CaCa3Mg3 cuboctahedra that share corners with eighteen CaCa12 cuboctahedra, edges with twelve CaCa12 cuboctahedra, and faces with two CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.50 Å. In the third Ca site, Ca is bonded to six equivalent Mg atoms to form distorted CaMg6 cuboctahedra that share corners with twelve equivalent CaCa3Mg3 cuboctahedra, edges with six equivalent CaMg6 cuboctahedra, and faces with two equivalent CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.56 Å. Mg is bonded in a 6-coordinate geometry to six Ca atoms.

Authors:
Publication Date:
Other Number(s):
mp-1038724
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2Mg; Ca-Mg
OSTI Identifier:
1654937
DOI:
https://doi.org/10.17188/1654937

Citation Formats

The Materials Project. Materials Data on Ca2Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654937.
The Materials Project. Materials Data on Ca2Mg by Materials Project. United States. doi:https://doi.org/10.17188/1654937
The Materials Project. 2020. "Materials Data on Ca2Mg by Materials Project". United States. doi:https://doi.org/10.17188/1654937. https://www.osti.gov/servlets/purl/1654937. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1654937,
title = {Materials Data on Ca2Mg by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of corner, edge, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.79 Å) and six longer (3.88 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form distorted CaCa3Mg3 cuboctahedra that share corners with eighteen CaCa12 cuboctahedra, edges with twelve CaCa12 cuboctahedra, and faces with two CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.50 Å. In the third Ca site, Ca is bonded to six equivalent Mg atoms to form distorted CaMg6 cuboctahedra that share corners with twelve equivalent CaCa3Mg3 cuboctahedra, edges with six equivalent CaMg6 cuboctahedra, and faces with two equivalent CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.56 Å. Mg is bonded in a 6-coordinate geometry to six Ca atoms.},
doi = {10.17188/1654937},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}