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DOE OSTI2020

Materials Data on HfCoSb by Materials Project

HfCoSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded to six equivalent Co and four equivalent Sb atoms to form a mixture of distorted face and corner-sharing HfCo6Sb4 tetrahedra. All Hf–Co bond lengths are 3.15 Å. All Hf–Sb bond lengths are 2.73 Å. Co is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Sb atoms. All Co–Sb bond lengths are 2.73 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfCo2Sb by Materials Project

HfCo2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfCo2Sb ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Co atoms. Both Hf–Co bond lengths are 2.13 Å. Co is bonded in a linear geometry to one Hf and one Sb atom. The Co–Sb bond length is 2.50 Å. Sb is bonded in a linear geometry to two equivalent Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Hf6CoSb2 by Materials Project

Hf6CoSb2 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 Co and two equivalent Sb atoms. Both Hf–Co bond lengths are 2.58 Å. Both Hf–Sb bond lengths are 3.02 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Co and four equivalent Sb atoms. The Hf–Co bond length is 3.08 Å. All Hf–Sb bond lengths are 2.97 Å. Co is bonded in a 6-coordinate geometry to nine Hf atoms. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗