Materials Data on CsYZnTe3 by Materials Project

Abstract

CsYZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.20 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are two shorter (3.09 Å) and four longer (3.14 Å) Y–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent YTe6 octahedra. There are two shorter (2.64 Å) and two longer (2.83 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Y3+, and one Zn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Y3+, and two equivalent Zn2+ atoms.