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Materials Data on HfFeSb by Materials Project

HfFeSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to six equivalent Fe and five equivalent Sb atoms. There are a spread of Hf–Fe bond distances ranging from 2.80–3.36 Å. There are a spread of Hf–Sb bond distances ranging from 2.91–2.95 Å. Fe is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Fe, and four equivalent Sb atoms. Both Fe–Fe bond lengths are 3.03 Å. There are a spread of Fe–Sb bond distances ranging from 2.53–2.57 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hf6FeSb2 by Materials Project

Hf6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Hf–Fe bond lengths are 2.57 Å. Both Hf–Sb bond lengths are 3.01 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Hf–Fe bond length is 3.05 Å. All Hf–Sb bond lengths are 2.97 Å. Fe is bonded in a 9-coordinate geometry to nine Hf atoms. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗