Materials Data on Ba(MgAs)2 by Materials Project
Ba(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form BaAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent BaAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Ba–As bond lengths are 3.37 Å. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent BaAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–51°. All Mg–As bond lengths are 2.73 Å. As3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four equivalent Mg2+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1308012
- Report Number(s):
- mp-8280
- Country of Publication:
- United States
- Language:
- English
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