Materials Data on Zr2N2O by Materials Project

Abstract

Zr2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share a cornercorner with one ZrN6 octahedra and edges with six ZrNO5 octahedra. The corner-sharing octahedral tilt angles are 24°. The Zr–N bond length is 2.21 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six ZrNO5 octahedra and edges with eight ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 7–26°. There are a spread of Zr–N bond distances ranging from 2.21–2.28 Å. In the third Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 7–26°. There are a spread of Zr–N bond distances ranging from 2.14–2.36 Å. In the fourth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with two equivalent ZrN6 octahedra and edges with nine ZrNO5 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Zr–N bond distances ranging from 2.16–2.34 Å. The Zr–O bond length is 2.08 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent NZr5 square pyramids, corners with three NZr4 trigonal pyramids, and edges with three NZr5 square pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr5 square pyramids, corners with three NZr4 trigonal pyramids, edges with three NZr5 square pyramids, and edges with two equivalent NZr4 trigonal pyramids. In the third N3- site, N3- is bonded to five Zr4+ atoms to form NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with five NZr4 trigonal pyramids, edges with five NZr5 square pyramids, and edges with three NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to five Zr4+ atoms to form NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with six equivalent NZr4 trigonal pyramids, edges with five NZr5 square pyramids, and edges with three NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms.