Materials Data on TaSiRu by Materials Project

Abstract

TaRuSi 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 Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.79–2.88 Å. There are a spread of Ta–Si bond distances ranging from 2.67–2.85 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.89 Å) and two longer (3.07 Å) Ta–Ru bond lengths. There are a spread of Ta–Si bond distances ranging from 2.59–2.68 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.84 Å) and two longer (2.88 Å) Ta–Ru bond lengths. There are a spread of Ta–Si bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to six Ta, two equivalent Ru, and four Si atoms. Both Ru–Ru bond lengths are 2.80 Å. There are two shorter (2.47 Å) and two longer (2.49 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Ta, one Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.49 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 Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Ru atoms.