Materials Data on ZrNO6 by Materials Project

Abstract

ZrO3NO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four NO3 clusters and one ZrO3 sheet oriented in the (0, 0, 1) direction. In each NO3 cluster, N is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.92 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a water-like geometry to one N and one O atom. In the ZrO3 sheet, Zr is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zr atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å.