Materials Data on Zr2N2O by Materials Project

Abstract

Zr2ON2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.12–2.57 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.20–2.65 Å. There are two shorter (2.04 Å) and one longer (2.23 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr6 octahedra, corners with four equivalent NZr4 tetrahedra, and edges with five equivalent NZr6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. In the second N3- site, N3- is bonded to six Zr4+ atoms to form distorted NZr6 octahedra that share corners with two equivalent NZr6 octahedra, corners with two equivalent NZr4 tetrahedra, edges with six equivalent NZr6 octahedra, and edges with five equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.