Materials Data on Ta(Si5W2)2 by Materials Project
Ta(W2Si5)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta5+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are eight shorter (2.67 Å) and two longer (2.69 Å) Ta–Si bond lengths. There are two inequivalent W+2.75+ sites. In the first W+2.75+ site, W+2.75+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are five shorter (2.63 Å) and five longer (2.65 Å) W–Si bond lengths. In the second W+2.75+ site, W+2.75+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are eight shorter (2.64 Å) and two longer (2.65 Å) W–Si bond lengths. There are five inequivalent Si+1.60- sites. In the first Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to four equivalent Ta5+, one W+2.75+, and five Si+1.60- atoms. There are four shorter (2.64 Å) and one longer (2.74 Å) Si–Si bond lengths. In the second Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five W+2.75+ and five Si+1.60- atoms. There are one shorter (2.62 Å) and four longer (2.65 Å) Si–Si bond lengths. In the third Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five equivalent W+2.75+ and five Si+1.60- atoms. There are one shorter (2.62 Å) and four longer (2.66 Å) Si–Si bond lengths. In the fourth Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five W+2.75+ and five Si+1.60- atoms. In the fifth Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to one Ta5+, four equivalent W+2.75+, and five Si+1.60- atoms.
- 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:
- 1752884
- Report Number(s):
- mp-1217773
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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