Materials Data on Mg(AlSi)2 by Materials Project
MgAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Si4- atoms to form MgSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent MgSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Mg–Si bond lengths are 2.86 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent MgSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent MgSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are three shorter (2.49 Å) and one longer (2.61 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Mg2+ and four equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SiMg3Al4 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:
- 1207508
- Report Number(s):
- mp-3833
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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