Materials Data on TaReSi by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1725336· OSTI ID:1725336

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: 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: 1725336
• Report Number(s): mp-1188590
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Re-Si-Ta
TaReSi
crystal structure