DOE OSTI2020
HfRuSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.90 Å) and two longer (3.14 Å) Hf–Ru bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.74 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Hf–Ru bond distances ranging from 2.89–3.17 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.75 Å. In the third Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Hf–Ru bond distances ranging from 2.85–2.95 Å. There are four shorter (2.72 Å) and one longer (2.93 Å) Hf–Si bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to six Hf, two equivalent Ru, and four Si atoms. Both Ru–Ru bond lengths are 2.86 Å. There are two shorter (2.53 Å) and two longer (2.57 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to five Hf, one Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Hf and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Hf and three Ru atoms.