Materials Data on YbMn2BiSb by Materials Project

Abstract

YbMn2SbBi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Yb is bonded to three equivalent Bi and three equivalent Sb atoms to form YbBi3Sb3 octahedra that share corners with twelve MnBi3Sb tetrahedra, edges with six equivalent YbBi3Sb3 octahedra, and edges with six MnBi3Sb tetrahedra. All Yb–Bi bond lengths are 3.28 Å. All Yb–Sb bond lengths are 3.19 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Bi and one Sb atom to form MnBi3Sb tetrahedra that share corners with six equivalent YbBi3Sb3 octahedra, corners with six equivalent MnBi3Sb tetrahedra, edges with three equivalent YbBi3Sb3 octahedra, and edges with three equivalent MnBiSb3 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. All Mn–Bi bond lengths are 2.81 Å. The Mn–Sb bond length is 2.75 Å. In the second Mn site, Mn is bonded to one Bi and three equivalent Sb atoms to form distorted MnBiSb3 tetrahedra that share corners with six equivalent YbBi3Sb3 octahedra, corners with six equivalent MnBiSb3 tetrahedra, edges with three equivalent YbBi3Sb3 octahedra, and edges with three equivalent MnBi3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 15–52°. The Mn–Bi bond length is 2.88 Å. All Mn–Sb bond lengths are 2.76 Å. Bi is bonded to three equivalent Yb and four Mn atoms to form distorted BiYb3Mn4 pentagonal bipyramids that share corners with three equivalent SbYb3Mn4 pentagonal bipyramids, edges with six equivalent BiYb3Mn4 pentagonal bipyramids, and edges with six equivalent SbYb3Mn4 pentagonal bipyramids. Sb is bonded to three equivalent Yb and four Mn atoms to form distorted SbYb3Mn4 pentagonal bipyramids that share corners with three equivalent BiYb3Mn4 pentagonal bipyramids, edges with six equivalent BiYb3Mn4 pentagonal bipyramids, and edges with six equivalent SbYb3Mn4 pentagonal bipyramids.