Materials Data on Mg3As2 by Materials Project
Mg3As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent MgAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent MgAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–58°. There are three shorter (2.63 Å) and one longer (2.78 Å) Mg–As bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent As3- atoms to form MgAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent MgAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Mg–As bond lengths are 2.93 Å. As3- is bonded to seven Mg2+ atoms to form a mixture of distorted corner and edge-sharing AsMg7 pentagonal bipyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1307776
- Report Number(s):
- mp-7891
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Mg(BeAs)2 by Materials Project
Materials Data on Mg3As2 by Materials Project