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Title: Materials Data on CaMg3 by Materials Project

Abstract

Mg3Ca is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.41 Å. All Ca–Mg bond lengths are 3.49 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.41 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteenmore » MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.41 Å.« less

Publication Date:
Other Number(s):
mp-1039117
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; CaMg3; Ca-Mg
OSTI Identifier:
1664021
DOI:
https://doi.org/10.17188/1664021

Citation Formats

The Materials Project. Materials Data on CaMg3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664021.
The Materials Project. Materials Data on CaMg3 by Materials Project. United States. doi:https://doi.org/10.17188/1664021
The Materials Project. 2020. "Materials Data on CaMg3 by Materials Project". United States. doi:https://doi.org/10.17188/1664021. https://www.osti.gov/servlets/purl/1664021. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1664021,
title = {Materials Data on CaMg3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Ca is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.41 Å. All Ca–Mg bond lengths are 3.49 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.41 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.41 Å.},
doi = {10.17188/1664021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}