Materials Data on Y5(GeSb)2 by Materials Project

Abstract

Y5(GeSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ge and three equivalent Sb atoms to form distorted YGe3Sb3 pentagonal pyramids that share corners with three equivalent YGe4Sb2 octahedra, corners with ten equivalent YGe3Sb3 pentagonal pyramids, edges with seven equivalent YGe3Sb3 pentagonal pyramids, faces with two equivalent YGe4Sb2 octahedra, and faces with two equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Y–Ge bond distances ranging from 2.95–3.09 Å. There are a spread of Y–Sb bond distances ranging from 3.14–3.20 Å. In the second Y site, Y is bonded to four equivalent Ge and two equivalent Sb atoms to form YGe4Sb2 octahedra that share corners with four equivalent YGe4Sb2 octahedra, corners with twelve equivalent YGe3Sb3 pentagonal pyramids, and faces with eight equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.07 Å) and two longer (3.09 Å) Y–Ge bond lengths. Both Y–Sb bond lengths are 3.11 Å. Ge is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing SbY7 pentagonal bipyramids.