Materials Data on HfSiRu by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1655824· OSTI ID:1655824

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.

• 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: 1655824
• Report Number(s): mp-1212161
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Ru-Si
HfSiRu
crystal structure