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Title: Materials Data on CaMg5 by Materials Project

Abstract

CaMg5 is alpha Samarium-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 MgCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.30 Å. All Ca–Mg bond lengths are 3.47 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgCa3Mg9 cuboctahedra. There are three shorter (3.27 Å) and six longer (3.30 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgCa3Mg9 cuboctahedra, a faceface with one CaCa6Mg6 cuboctahedra, and faces with nineteenmore » MgCa3Mg9 cuboctahedra. There are three shorter (3.29 Å) and six longer (3.30 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgCa3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.30 Å.« less

Publication Date:
Other Number(s):
mp-1039028
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; CaMg5; Ca-Mg
OSTI Identifier:
1738989
DOI:
https://doi.org/10.17188/1738989

Citation Formats

The Materials Project. Materials Data on CaMg5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738989.
The Materials Project. Materials Data on CaMg5 by Materials Project. United States. doi:https://doi.org/10.17188/1738989
The Materials Project. 2020. "Materials Data on CaMg5 by Materials Project". United States. doi:https://doi.org/10.17188/1738989. https://www.osti.gov/servlets/purl/1738989. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738989,
title = {Materials Data on CaMg5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMg5 is alpha Samarium-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 MgCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.30 Å. All Ca–Mg bond lengths are 3.47 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgCa3Mg9 cuboctahedra. There are three shorter (3.27 Å) and six longer (3.30 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgCa3Mg9 cuboctahedra, a faceface with one CaCa6Mg6 cuboctahedra, and faces with nineteen MgCa3Mg9 cuboctahedra. There are three shorter (3.29 Å) and six longer (3.30 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgCa3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.30 Å.},
doi = {10.17188/1738989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}