U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg2ZnAs2 by Materials Project
Abstract
Mg2ZnAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent ZnAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent ZnAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–59°. There are three shorter (2.62 Å) and one longer (2.80 Å) Mg–As bond lengths. Zn2+ is bonded to six equivalent As3- atoms to form ZnAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent ZnAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Zn–As bond lengths are 2.88 Å. As3- is bonded in a 7-coordinate geometry to four equivalent Mg2+ and three equivalent Zn2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1017630
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Mg-Zn; Mg2ZnAs2; crystal structure
- OSTI Identifier:
- 1349841
- DOI:
- https://doi.org/10.17188/1349841
Citation Formats
Materials Data on Mg2ZnAs2 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1349841.
Materials Data on Mg2ZnAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1349841
2017.
"Materials Data on Mg2ZnAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1349841. https://www.osti.gov/servlets/purl/1349841. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1349841,
title = {Materials Data on Mg2ZnAs2 by Materials Project},
abstractNote = {Mg2ZnAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent ZnAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent ZnAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–59°. There are three shorter (2.62 Å) and one longer (2.80 Å) Mg–As bond lengths. Zn2+ is bonded to six equivalent As3- atoms to form ZnAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent ZnAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Zn–As bond lengths are 2.88 Å. As3- is bonded in a 7-coordinate geometry to four equivalent Mg2+ and three equivalent Zn2+ atoms.},
doi = {10.17188/1349841},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}