Materials Data on Ta5Nb5Si6 by Materials Project
Ta5Nb5Si6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 7-coordinate geometry to one Nb and six Si atoms. The Ta–Nb bond length is 2.91 Å. There are a spread of Ta–Si bond distances ranging from 2.66–2.94 Å. In the second Ta site, Ta is bonded in a 7-coordinate geometry to one Nb and six Si atoms. The Ta–Nb bond length is 2.91 Å. There are a spread of Ta–Si bond distances ranging from 2.66–2.94 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to three Nb and six Si atoms. There are one shorter (2.91 Å) and two longer (2.97 Å) Ta–Nb bond lengths. There are a spread of Ta–Si bond distances ranging from 2.67–2.94 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Ta and four Si atoms. Both Ta–Ta bond lengths are 2.55 Å. There are one shorter (2.66 Å) and three longer (2.67 Å) Ta–Si bond lengths. There are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to one Ta and six Si atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.94 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to one Ta and six Si atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.94 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.94 Å. In the fourth Nb site, Nb is bonded in a 7-coordinate geometry to one Ta and six Si atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.94 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Ta and six Si atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.94 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to three Ta, five Nb, and two equivalent Si atoms. Both Si–Si bond lengths are 2.55 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to four Ta and six Nb atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to five Ta and five Nb atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Ta and five Nb atoms. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Ta and four Nb 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:
- 1712181
- Report Number(s):
- mp-1218052
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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