Materials Data on Ba2ZnSb2 by Materials Project

Abstract

Ba2ZnSb2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Sb3- atoms to form distorted BaSb6 octahedra that share corners with six equivalent BaSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with twelve equivalent BaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ba–Sb bond distances ranging from 3.58–3.67 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with twelve equivalent BaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, and faces with four equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. All Zn–Sb bond lengths are 2.80 Å. Sb3- is bonded in a 8-coordinate geometry to six equivalent Ba2+ and two equivalent Zn2+ atoms.