Materials Data on TaB4W3 by Materials Project
TaW3B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.36–2.53 Å. There are three inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.35–2.53 Å. In the second W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.34–2.60 Å. In the third W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.36–2.50 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ta5+, six W+2.33+, and two equivalent B3- atoms. Both B–B bond lengths are 1.88 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ta5+, five W+2.33+, and two equivalent B3- atoms. Both B–B bond lengths are 1.86 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ta5+, three W+2.33+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven W+2.33+ and two equivalent B3- 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:
- 1701679
- Report Number(s):
- mp-1217974
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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