Materials Data on Nd(AlSi)2 by Materials Project
NdAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Si4- atoms to form NdSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent NdSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Nd–Si bond lengths are 3.05 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent NdSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent NdSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are three shorter (2.52 Å) and one longer (2.53 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Nd2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiNd3Al4 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:
- 1676763
- Report Number(s):
- mp-1206993
- Country of Publication:
- United States
- Language:
- English
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