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Title: Materials Data on CaMg3O4 by Materials Project

Abstract

CaMg3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.22 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mg2+ atoms to form OCa2Mg4 octahedra that share corners with six equivalent OCa2Mg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.22 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OCa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site,more » O2- is bonded to two equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OCa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OCa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1024043
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; CaMg3O4; Ca-Mg-O
OSTI Identifier:
1651850
DOI:
https://doi.org/10.17188/1651850

Citation Formats

The Materials Project. Materials Data on CaMg3O4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1651850.
The Materials Project. Materials Data on CaMg3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1651850
The Materials Project. 2017. "Materials Data on CaMg3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1651850. https://www.osti.gov/servlets/purl/1651850. Pub date:Wed Apr 26 00:00:00 EDT 2017
@article{osti_1651850,
title = {Materials Data on CaMg3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMg3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.22 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mg2+ atoms to form OCa2Mg4 octahedra that share corners with six equivalent OCa2Mg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.22 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OCa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OCa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OCa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1651850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}