Materials Data on Y5(SiSb)2 by Materials Project
Y5Si2Sb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Si and three equivalent Sb atoms to form distorted YSi3Sb3 pentagonal pyramids that share corners with three equivalent YSi4Sb2 octahedra, corners with ten equivalent YSi3Sb3 pentagonal pyramids, edges with seven equivalent YSi3Sb3 pentagonal pyramids, faces with two equivalent YSi4Sb2 octahedra, and faces with two equivalent YSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Y–Si bond distances ranging from 2.95–3.05 Å. There are a spread of Y–Sb bond distances ranging from 3.15–3.19 Å. In the second Y site, Y is bonded to four equivalent Si and two equivalent Sb atoms to form YSi4Sb2 octahedra that share corners with four equivalent YSi4Sb2 octahedra, corners with twelve equivalent YSi3Sb3 pentagonal pyramids, and faces with eight equivalent YSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (3.06 Å) and two longer (3.08 Å) Y–Si bond lengths. Both Y–Sb bond lengths are 3.12 Å. Si is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing SbY7 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:
- 1730797
- Report Number(s):
- mp-1207727
- Country of Publication:
- United States
- Language:
- English
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