Materials Data on CsErZnSe3 by Materials Project

Abstract

CsErZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.98 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe6 octahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.87 Å) and two longer (2.88 Å) Er–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.57 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Er3+, and one Zn2+ atom.