Materials Data on K2Zn3Se4 by Materials Project

Abstract

K2Zn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.69 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.59 Å) Zn–Se bond lengths. Se2- is bonded in a 7-coordinate geometry to four equivalent K1+ and three Zn2+ atoms.