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Title: Materials Data on Ca3Mg by Materials Project

Abstract

MgCa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.79 Å. Both Ca–Mg bond lengths are 3.68 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.78 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.71 Å. In the third Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form distorted CaCa8Mg4 cuboctahedra that share corners with ten equivalent CaCa8Mg4 cuboctahedra, edges with fourteen CaCa10Mg2 cuboctahedra, and faces with sixteen CaCa10Mg2 cuboctahedra. Both Ca–Ca bond lengths are 3.78 Å. There are two shorter (3.72 Å) and two longer (3.73 Å) Ca–Mg bond lengths. Mg is bonded in a distorted q6 geometry to ten Ca atoms.

Publication Date:
Other Number(s):
mp-1038985
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:
1724941
DOI:
https://doi.org/10.17188/1724941

Citation Formats

The Materials Project. Materials Data on Ca3Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724941.
The Materials Project. Materials Data on Ca3Mg by Materials Project. United States. doi:https://doi.org/10.17188/1724941
The Materials Project. 2020. "Materials Data on Ca3Mg by Materials Project". United States. doi:https://doi.org/10.17188/1724941. https://www.osti.gov/servlets/purl/1724941. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1724941,
title = {Materials Data on Ca3Mg by Materials Project},
author = {The Materials Project},
abstractNote = {MgCa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.79 Å. Both Ca–Mg bond lengths are 3.68 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.78 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.71 Å. In the third Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form distorted CaCa8Mg4 cuboctahedra that share corners with ten equivalent CaCa8Mg4 cuboctahedra, edges with fourteen CaCa10Mg2 cuboctahedra, and faces with sixteen CaCa10Mg2 cuboctahedra. Both Ca–Ca bond lengths are 3.78 Å. There are two shorter (3.72 Å) and two longer (3.73 Å) Ca–Mg bond lengths. Mg is bonded in a distorted q6 geometry to ten Ca atoms.},
doi = {10.17188/1724941},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}