Materials Data on CsPrZnTe3 by Materials Project

Abstract

CsPrZnTe3 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 3.92–4.41 Å. Pr3+ is bonded to six Te2- atoms to form PrTe6 octahedra that share corners with two equivalent PrTe6 octahedra, edges with two equivalent PrTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are four shorter (3.20 Å) and two longer (3.21 Å) Pr–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 PrTe6 octahedra. There are two shorter (2.67 Å) and two longer (2.82 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 Pr3+, and one Zn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and two equivalent Zn2+ atoms.