DOE OSTI2020
ScTi4(NiSn)5 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. There are three shorter (2.64 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are three shorter (3.02 Å) and three longer (3.06 Å) Sc–Sn bond lengths. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.57 Å) and one longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.97 Å) and three longer (3.01 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.96 Å) and three longer (3.00 Å) Ti–Sn bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.55 Å) and three longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.98 Å) and three longer (2.99 Å) Ti–Sn bond lengths. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.55 Å) and three longer (2.60 Å) Ti–Ni bond lengths. There are three shorter (2.97 Å) and three longer (2.98 Å) Ti–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Ti, and four Sn atoms. There are one shorter (2.55 Å) and three longer (2.61 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. All Ni–Sn bond lengths are 2.58 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.57 Å) and three longer (2.58 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Ti, and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.75 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms.