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Title: Materials Data on CaMg7 by Materials Project

Abstract

CaMg7 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, corners with twelve MgCa2Mg10 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.32 Å) Ca–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. Theremore » are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with fourteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.39 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with six equivalent CaMg12 cuboctahedra, and faces with fourteen MgCa2Mg10 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1016276
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; CaMg7; Ca-Mg
OSTI Identifier:
1652624
DOI:
https://doi.org/10.17188/1652624

Citation Formats

The Materials Project. Materials Data on CaMg7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1652624.
The Materials Project. Materials Data on CaMg7 by Materials Project. United States. doi:https://doi.org/10.17188/1652624
The Materials Project. 2017. "Materials Data on CaMg7 by Materials Project". United States. doi:https://doi.org/10.17188/1652624. https://www.osti.gov/servlets/purl/1652624. Pub date:Fri Mar 31 00:00:00 EDT 2017
@article{osti_1652624,
title = {Materials Data on CaMg7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMg7 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, corners with twelve MgCa2Mg10 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.32 Å) Ca–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with fourteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.39 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with six equivalent CaMg12 cuboctahedra, and faces with fourteen MgCa2Mg10 cuboctahedra.},
doi = {10.17188/1652624},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {3}
}