Materials Data on ZrSc(NiSn)2 by Materials Project

Abstract

ScZr(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Sc–Ni bond lengths are 2.68 Å. There are three shorter (3.08 Å) and three longer (3.09 Å) Sc–Sn bond lengths. Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.66 Å) and one longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Zr–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.69 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms.