Materials Data on NaZnO3 by Materials Project

NaZnO3 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.76 Å. Zn is bonded to five O atoms to form a mixture of distorted edge and corner-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.89–2.08 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and two equivalent O atoms. Both O–O bond lengths are 1.86 Å. In the second O site, O is bonded in a 4-coordinate geometry to one Na and three equivalent Zn atoms. In the third O site, O is bonded to three equivalent Na and one Zn atom to form corner-sharing ONa3Zn tetrahedra.