Materials Data on Zr5(VSb3)6 by Materials Project
Zr5(VSb3)6 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Zr+3.60+ sites. In the first Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Zr–Sb bond distances ranging from 2.92–3.14 Å. In the second Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Zr–Sb bond distances ranging from 2.84–3.21 Å. In the third Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are four shorter (2.89 Å) and four longer (3.00 Å) Zr–Sb bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.66–3.00 Å. In the second V5+ site, V5+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.77–3.15 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.72–3.04 Å. There are five inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Zr+3.60+ and three V5+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Zr+3.60+ and one V5+ atom. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to one Zr+3.60+ and three V5+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Zr+3.60+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to two Zr+3.60+ and three V5+ 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:
- 1752635
- Report Number(s):
- mp-1207548
- Country of Publication:
- United States
- Language:
- English
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