U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(MgAs)2 by Materials Project
Abstract
Ca(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Ca–As bond lengths are 3.09 Å. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are three shorter (2.66 Å) and one longer (2.75 Å) Mg–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Mg4 pentagonal bipyramids.
- Authors:
- Publication Date:
- Other Number(s):
- mp-9564
- 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; Ca(MgAs)2; As-Ca-Mg
- OSTI Identifier:
- 1313334
- DOI:
- https://doi.org/10.17188/1313334
Citation Formats
The Materials Project. Materials Data on Ca(MgAs)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1313334.
The Materials Project. Materials Data on Ca(MgAs)2 by Materials Project. United States. doi:https://doi.org/10.17188/1313334
The Materials Project. 2020.
"Materials Data on Ca(MgAs)2 by Materials Project". United States. doi:https://doi.org/10.17188/1313334. https://www.osti.gov/servlets/purl/1313334. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1313334,
title = {Materials Data on Ca(MgAs)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Ca–As bond lengths are 3.09 Å. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are three shorter (2.66 Å) and one longer (2.75 Å) Mg–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Mg4 pentagonal bipyramids.},
doi = {10.17188/1313334},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}