Materials Data on Sm(MgBi)2 by Materials Project

Abstract

SmMg2Bi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent SmBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent SmBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are three shorter (2.94 Å) and one longer (2.98 Å) Mg–Bi bond lengths. Sm is bonded to six equivalent Bi atoms to form SmBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent SmBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Sm–Bi bond lengths are 3.33 Å. Bi is bonded to four equivalent Mg and three equivalent Sm atoms to form a mixture of distorted corner and edge-sharing BiSm3Mg4 pentagonal bipyramids.