Materials Data on Tb(AlSi)2 by Materials Project
TbAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb is bonded to six equivalent Si atoms to form distorted TbSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent TbSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Tb–Si bond lengths are 2.98 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent TbSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent TbSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are three shorter (2.51 Å) and one longer (2.53 Å) Al–Si bond lengths. Si is bonded to three equivalent Tb and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiTb3Al4 pentagonal bipyramids.
- 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:
- 1187119
- Report Number(s):
- mp-10436
- Country of Publication:
- United States
- Language:
- English
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