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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrNi2Sn by Materials Project

ZrNi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sn atoms. All Zr–Ni bond lengths are 2.74 Å. All Zr–Sn bond lengths are 3.16 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.74 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ni2Sn by Materials Project

Zr2Ni2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.69 Å) and four longer (2.73 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.16 Å. Ni is bonded in a 6-coordinate geometry to six equivalent Zr, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.52 Å. Both Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight equivalent Zr and four equivalent Ni atoms to form a mixture of corner and face-sharing SnZr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNi4Sn by Materials Project

ZrNi4Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Sn atoms. All Zr–Ni bond lengths are 2.87 Å. All Zr–Sn bond lengths are 3.00 Å. Ni is bonded to three equivalent Zr, six equivalent Ni, and three equivalent Sn atoms to form a mixture of edge, corner, and face-sharing NiZr3Ni6Sn3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.87 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ni2Sn by Materials Project

Zr2Ni2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (2.68 Å) and two longer (2.74 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.66 Å) and four longer (2.80 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.19 Å. Ni is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight Zr and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing SnZr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNiSn by Materials Project

ZrNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Zr–Ni bond lengths are 2.80 Å. All Zr–Sn bond lengths are 2.80 Å. Ni is bonded to four equivalent Zr atoms to form NiZr4 tetrahedra that share corners with four equivalent SnZr4 tetrahedra, corners with twelve equivalent NiZr4 tetrahedra, and edges with six equivalent SnZr4 tetrahedra. Sn is bonded to four equivalent Zr atoms to form SnZr4 tetrahedra that share corners with four equivalent NiZr4 tetrahedra, corners with twelve equivalent SnZr4 tetrahedra, and edges with six equivalent NiZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNiSn by Materials Project

ZrNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sn atoms. All Zr–Ni bond lengths are 2.67 Å. All Zr–Sn bond lengths are 3.08 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.67 Å. Sn is bonded in a distorted q6 geometry to six equivalent Zr and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6NiSn2 by Materials Project

Zr6NiSn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Sn atoms. Both Zr–Ni bond lengths are 2.65 Å. Both Zr–Sn bond lengths are 3.08 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Ni and four equivalent Sn atoms. The Zr–Ni bond length is 3.18 Å. All Zr–Sn bond lengths are 3.03 Å. Ni is bonded in a 6-coordinate geometry to nine Zr atoms. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗