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DOE OSTI2020

Materials Data on ZrNi2Sb by Materials Project

ZrNi2Sb 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 Sb atoms. All Zr–Ni bond lengths are 2.74 Å. All Zr–Sb bond lengths are 3.16 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.74 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrNi2Sb by Materials Project

ZrNi2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight equivalent Ni and six equivalent Sb atoms. There are six shorter (2.76 Å) and two longer (2.87 Å) Zr–Ni bond lengths. All Zr–Sb bond lengths are 3.21 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Zr, one Ni, and three equivalent Sb atoms. The Ni–Ni bond length is 2.56 Å. All Ni–Sb bond lengths are 2.57 Å. Sb is bonded to six equivalent Zr and six equivalent Ni atoms to form a mixture of distorted corner and face-sharing SbZr6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗