Materials Data on CdIn2SnAu2 by Materials Project

Abstract

Au2CdIn2Sn is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to three equivalent Cd, four In, and one Sn atom. All Au–Cd bond lengths are 2.91 Å. There are one shorter (2.86 Å) and three longer (2.88 Å) Au–In bond lengths. The Au–Sn bond length is 2.86 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to one Cd, four In, and three equivalent Sn atoms. The Au–Cd bond length is 2.89 Å. All Au–In bond lengths are 2.92 Å. All Au–Sn bond lengths are 2.90 Å. Cd is bonded to four Au atoms to form CdAu4 tetrahedra that share corners with four equivalent InAu4 tetrahedra, corners with six equivalent CdAu4 tetrahedra, corners with six equivalent SnAu4 tetrahedra, and edges with six InAu4 tetrahedra. There are two inequivalent In sites. In the first In site, In is bonded to four Au atoms to form distorted InAu4 tetrahedra that share corners with four equivalent SnAu4 tetrahedra, corners with twelve InAu4 tetrahedra, edges with three equivalent CdAu4 tetrahedra, and edges with three equivalent SnAu4 tetrahedra. In the second In site, In is bonded to four Au atoms to form distorted InAu4 tetrahedra that share corners with four equivalent CdAu4 tetrahedra, corners with twelve InAu4 tetrahedra, edges with three equivalent CdAu4 tetrahedra, and edges with three equivalent SnAu4 tetrahedra. Sn is bonded to four Au atoms to form distorted SnAu4 tetrahedra that share corners with four equivalent InAu4 tetrahedra, corners with six equivalent CdAu4 tetrahedra, corners with six equivalent SnAu4 tetrahedra, and edges with six InAu4 tetrahedra.