Materials Data on K2Zn3O4 by Materials Project

Abstract

K2Zn3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent K1+ and three Zn2+ atoms.