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DOE OSTI2020

Materials Data on Hf5Sn3 by Materials Project

Hf5Sn3 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 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Hf–Sn bond distances ranging from 2.91–3.13 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Hf–Sn bond lengths are 2.97 Å. Sn is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfSn by Materials Project

HfSn is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven equivalent Sn atoms. There are a spread of Hf–Sn bond distances ranging from 2.94–3.13 Å. Sn is bonded in a 7-coordinate geometry to seven equivalent Hf atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Hf5Sn4 by Materials Project

Hf5Sn4 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 Sn atoms. All Hf–Sn bond lengths are 3.10 Å. In the second Hf site, Hf is bonded to seven Sn atoms to form a mixture of distorted face, edge, and corner-sharing HfSn7 pentagonal bipyramids. There are a spread of Hf–Sn bond distances ranging from 2.88–3.09 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Hf atoms to form distorted face-sharing SnHf6 octahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗