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Title: Materials Data on Ca5Mg by Materials Project

Abstract

Ca5Mg 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 three equivalent Ca and three equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa3Mg3 cuboctahedra. All Ca–Ca bond lengths are 3.99 Å. All Ca–Mg bond lengths are 3.53 Å. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with eighteen CaCa3Mg3 cuboctahedra, edges with eighteen CaCa3Mg3 cuboctahedra, and faces with thirteen CaCa12 cuboctahedra. There are six shorter (3.82 Å) and three longer (3.96 Å) Ca–Ca bond lengths. In the third Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with eighteen CaCa3Mg3 cuboctahedra, edges with eighteen CaCa12 cuboctahedra, and faces with twenty CaCa3Mg3 cuboctahedra. All Ca–Ca bond lengths are 3.82 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.

Authors:
Publication Date:
Other Number(s):
mp-1039385
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; Ca5Mg; Ca-Mg
OSTI Identifier:
1684102
DOI:
https://doi.org/10.17188/1684102

Citation Formats

The Materials Project. Materials Data on Ca5Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684102.
The Materials Project. Materials Data on Ca5Mg by Materials Project. United States. doi:https://doi.org/10.17188/1684102
The Materials Project. 2020. "Materials Data on Ca5Mg by Materials Project". United States. doi:https://doi.org/10.17188/1684102. https://www.osti.gov/servlets/purl/1684102. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684102,
title = {Materials Data on Ca5Mg by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Mg 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 three equivalent Ca and three equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa3Mg3 cuboctahedra. All Ca–Ca bond lengths are 3.99 Å. All Ca–Mg bond lengths are 3.53 Å. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with eighteen CaCa3Mg3 cuboctahedra, edges with eighteen CaCa3Mg3 cuboctahedra, and faces with thirteen CaCa12 cuboctahedra. There are six shorter (3.82 Å) and three longer (3.96 Å) Ca–Ca bond lengths. In the third Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with eighteen CaCa3Mg3 cuboctahedra, edges with eighteen CaCa12 cuboctahedra, and faces with twenty CaCa3Mg3 cuboctahedra. All Ca–Ca bond lengths are 3.82 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.},
doi = {10.17188/1684102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}