Materials Data on KNaZnO2 by Materials Project

Abstract

KNaZnO2 crystallizes in the monoclinic P2_1/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 2.80–3.18 Å. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with six equivalent ZnO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.36 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with six equivalent NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and edges with two equivalent ZnO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.08 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to three equivalent K1+, two equivalent Na1+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three equivalent K1+, two equivalent Na1+, and two equivalent Zn2+ atoms.