Materials Data on Na6ZnO4 by Materials Project

Abstract

Na6ZnO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent ZnO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent NaO4 trigonal pyramids and edges with three equivalent NaO4 trigonal pyramids. There are one shorter (2.00 Å) and three longer (2.04 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 seven Na1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom.