Materials Data on HfGe2Ru by Materials Project

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

DOI:https://doi.org/10.17188/1714270· OSTI ID:1714270

HfRuGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Ru and eight Ge atoms. There are a spread of Hf–Ru bond distances ranging from 3.06–3.24 Å. There are a spread of Hf–Ge bond distances ranging from 2.71–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to six Ru and seven Ge atoms. There are a spread of Hf–Ru bond distances ranging from 3.06–3.28 Å. There are a spread of Hf–Ge bond distances ranging from 2.80–2.98 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to five Hf, one Ru, and six Ge atoms. The Ru–Ru bond length is 2.85 Å. There are a spread of Ru–Ge bond distances ranging from 2.48–2.67 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Hf, two equivalent Ru, and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.53–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Ru atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Ru, and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Hf, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four 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: 1714270
• Report Number(s): mp-1204281
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Hf-Ru
HfGe2Ru
crystal structure