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 to four N3- and three equivalent O2- atoms to form distorted ZrN4O3 pentagonal bipyramids that share corners with six equivalent ZrN6O pentagonal bipyramids, edges with five ZrN4O3 pentagonal bipyramids, and faces with three ZrN4O3 pentagonal bipyramids. There are two shorter (2.30 Å) and two longer (2.32 Å) Zr–N bond lengths. There are two shorter (2.16 Å) and one longer (2.31 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form a mixture of distorted edge, face, and corner-sharing ZrN6O pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.22–2.45 Å. The Zr–O bond length is 2.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.