Materials Data on Zr2N2O by Materials Project

Abstract

Zr2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are three shorter (2.27 Å) and two longer (2.35 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.29 Å. In the second Zr4+ site, Zr4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZrN5O2 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.20–2.28 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the second N3- site, N3- is bonded to five Zr4+ atoms to form distorted edge-sharing NZr5 square pyramids. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.