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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf2CuSb3 by Materials Project

Hf2CuSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf4+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Hf–Sb bond distances ranging from 2.94–3.09 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.77 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four equivalent Hf4+ and four equivalent Cu1+ atoms to form a mixture of distorted face and corner-sharing SbHf4Cu4 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5CuSb3 by Materials Project

Hf5CuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Hf–Sb bond lengths are 3.03 Å. In the second Hf site, Hf is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HfCu2Sb5 pentagonal bipyramids. Both Hf–Cu bond lengths are 2.69 Å. There are a spread of Hf–Sb bond distances ranging from 2.93–3.06 Å. Cu is bonded to six equivalent Hf atoms to form face-sharing CuHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗