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Title: Materials Data on Ca3Mg by Materials Project

Abstract

MgCa3 crystallizes in the hexagonal P-6m2 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 corner, edge, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.82 Å) and six longer (3.92 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 equivalent CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.

Publication Date:
Other Number(s):
mp-1039142
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; Ca3Mg; Ca-Mg
OSTI Identifier:
1685093
DOI:
https://doi.org/10.17188/1685093

Citation Formats

The Materials Project. Materials Data on Ca3Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685093.
The Materials Project. Materials Data on Ca3Mg by Materials Project. United States. doi:https://doi.org/10.17188/1685093
The Materials Project. 2020. "Materials Data on Ca3Mg by Materials Project". United States. doi:https://doi.org/10.17188/1685093. https://www.osti.gov/servlets/purl/1685093. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685093,
title = {Materials Data on Ca3Mg by Materials Project},
author = {The Materials Project},
abstractNote = {MgCa3 crystallizes in the hexagonal P-6m2 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 corner, edge, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.82 Å) and six longer (3.92 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 equivalent CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.},
doi = {10.17188/1685093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}