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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfNi2Sn by Materials Project

HfNi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sn atoms. All Hf–Ni bond lengths are 2.72 Å. All Hf–Sn bond lengths are 3.14 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.72 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Hf and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ni2Sn by Materials Project

Hf2Ni2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (2.65 Å) and two longer (2.73 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.10 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.65 Å) and four longer (2.76 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.17 Å. Ni is bonded in a 6-coordinate geometry to six Hf and two equivalent Sn atoms. Both Ni–Sn bond lengths are 2.80 Å. Sn is bonded to eight Hf and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing SnHf8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNiSn by Materials Project

HfNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Hf–Ni bond lengths are 2.78 Å. All Hf–Sn bond lengths are 2.78 Å. Ni is bonded to four equivalent Hf atoms to form NiHf4 tetrahedra that share corners with four equivalent SnHf4 tetrahedra, corners with twelve equivalent NiHf4 tetrahedra, and edges with six equivalent SnHf4 tetrahedra. Sn is bonded to four equivalent Hf atoms to form SnHf4 tetrahedra that share corners with four equivalent NiHf4 tetrahedra, corners with twelve equivalent SnHf4 tetrahedra, and edges with six equivalent NiHf4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ni2Sn by Materials Project

Hf2Ni2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.68 Å) and four longer (2.69 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.13 Å. Ni is bonded in a 6-coordinate geometry to six equivalent Hf, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–Sn bond lengths are 2.79 Å. Sn is bonded to eight equivalent Hf and four equivalent Ni atoms to form a mixture of face and corner-sharing SnHf8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNiSn by Materials Project

HfNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sn atoms. All Hf–Ni bond lengths are 2.65 Å. All Hf–Sn bond lengths are 3.06 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.65 Å. Sn is bonded in a distorted q6 geometry to six equivalent Hf and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗