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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfAsRu by Materials Project

HfRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.96 Å) and four longer (3.10 Å) Hf–Ru bond lengths. There are one shorter (2.76 Å) and four longer (2.79 Å) Hf–As bond lengths. Ru is bonded to six equivalent Hf, two equivalent Ru, and four As atoms to form a mixture of distorted corner, edge, and face-sharing RuHf6As4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.81 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAsRu by Materials Project

HfRuAs 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 5-coordinate geometry to four Ru and five As atoms. There are two shorter (3.00 Å) and two longer (3.15 Å) Hf–Ru bond lengths. There are a spread of Hf–As bond distances ranging from 2.66–2.79 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to four Ru and five As atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Hf–Ru bond lengths. There are a spread of Hf–As bond distances ranging from 2.74–2.81 Å. In the third Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five As atoms. There are a spread of Hf–Ru bond distances ranging from 2.90–2.99 Å. There are a spread of Hf–As bond distances ranging from 2.76–2.93 Å. 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 As atoms. Both Ru–Ru bond lengths are 2.85 Å. There are two shorter (2.55 Å) and two longer (2.57 Å) Ru–As bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Hf, one Ru, and four As atoms. There are a spread of Ru–As bond distances ranging from 2.53–2.58 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Hf and six Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Hf and three Ru atoms.

36 MATERIALS SCIENCE↗