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DOE OSTI2020

Materials Data on HfSiW4 by Materials Project

HfW4Si is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent W and four equivalent Si atoms. All Hf–W bond lengths are 3.12 Å. All Hf–Si bond lengths are 3.26 Å. W is bonded to three equivalent Hf, six equivalent W, and three equivalent Si atoms to form a mixture of corner, edge, and face-sharing WHf3Si3W6 cuboctahedra. There are three shorter (2.65 Å) and three longer (2.67 Å) W–W bond lengths. All W–Si bond lengths are 3.12 Å. Si is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent W atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfSiW by Materials Project

HfWSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent W and five equivalent Si atoms. There are two shorter (2.99 Å) and two longer (3.08 Å) Hf–W bond lengths. There are a spread of Hf–Si bond distances ranging from 2.73–2.91 Å. W is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Si atoms. There are a spread of W–Si bond distances ranging from 2.53–2.70 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent W atoms.

36 MATERIALS SCIENCE↗