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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThNiSn by Materials Project

ThNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sn atoms. All Th–Ni bond lengths are 2.85 Å. All Th–Sn bond lengths are 3.29 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.85 Å. Sn is bonded in a distorted q6 geometry to six equivalent Th and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThNiSn by Materials Project

ThNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Th–Ni bond lengths are 3.04 Å. All Th–Sn bond lengths are 3.04 Å. Ni is bonded to four equivalent Th atoms to form NiTh4 tetrahedra that share corners with four equivalent SnTh4 tetrahedra, corners with twelve equivalent NiTh4 tetrahedra, and edges with six equivalent SnTh4 tetrahedra. Sn is bonded to four equivalent Th atoms to form SnTh4 tetrahedra that share corners with four equivalent NiTh4 tetrahedra, corners with twelve equivalent SnTh4 tetrahedra, and edges with six equivalent NiTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(NiSn)2 by Materials Project

Th(NiSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ni and eight Sn atoms. There are four shorter (3.25 Å) and four longer (3.44 Å) Th–Ni bond lengths. There are four shorter (3.33 Å) and four longer (3.49 Å) Th–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Th and five Sn atoms. There are one shorter (2.49 Å) and four longer (2.57 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Ni atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Ni3Sn4 by Materials Project

Th3Ni3Sn4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Sn atoms. All Th–Ni bond lengths are 2.96 Å. There are four shorter (3.30 Å) and four longer (3.39 Å) Th–Sn bond lengths. Ni is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.68 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗