Materials Data on TaReSi by Materials Project
TaReSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are a spread of Ta–Re bond distances ranging from 2.79–2.88 Å. There are a spread of Ta–Si bond distances ranging from 2.66–2.97 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to six Re and five Si atoms. There are a spread of Ta–Re bond distances ranging from 2.91–3.20 Å. There are three shorter (2.65 Å) and two longer (2.70 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 9-coordinate geometry to six Re and five Si atoms. There are four shorter (2.87 Å) and two longer (3.12 Å) Ta–Re bond lengths. There are two shorter (2.67 Å) and three longer (2.69 Å) Ta–Si bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to six Ta, two equivalent Re, and four Si atoms. Both Re–Re bond lengths are 2.94 Å. There are two shorter (2.52 Å) and two longer (2.57 Å) Re–Si bond lengths. In the second Re site, Re is bonded in a 8-coordinate geometry to six Ta, three Re, and four Si atoms. There are one shorter (2.98 Å) and one longer (3.03 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Re 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:
- 1725336
- Report Number(s):
- mp-1188590
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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