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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfSiMo by Materials Project

MoSiHf is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Mo and five equivalent Si atoms. There are two shorter (2.97 Å) and two longer (3.08 Å) Hf–Mo bond lengths. There are a spread of Hf–Si bond distances ranging from 2.74–2.91 Å. Mo is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Si atoms. There are a spread of Mo–Si bond distances ranging from 2.52–2.69 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9SiMo4 by Materials Project

Hf9Mo4Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four Mo and one Si atom. There are a spread of Hf–Mo bond distances ranging from 2.89–3.13 Å. The Hf–Si bond length is 2.71 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one Si atom. Both Hf–Mo bond lengths are 2.91 Å. The Hf–Si bond length is 3.05 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.74 Å) and two longer (2.86 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. Si is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗