DOI: 10.17188/1304212
title: Materials Data on Zr2N2O by Materials Project

description: Zr2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form ZrN4O2 octahedra that share corners with two equivalent ZrN3O3 octahedra and edges with three ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.11–2.16 Å. Both Zr–O bond lengths are 2.40 Å. In the second Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.07 Å) and one longer (2.09 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and two longer (2.45 Å) Zr–O bond lengths. In the third 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 2.18–2.29 Å. There are two shorter (2.23 Å) and one longer (2.51 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.40 Å. There are one shorter (2.22 Å) and one longer (2.70 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.58 Å. Both Zr–O bond lengths are 2.47 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are two shorter (2.37 Å) and one longer (2.72 Å) Zr–O bond lengths. There are six 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 OZr6 octahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, and an edgeedge with one NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, and an edgeedge with one NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. In the third N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with four NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with four NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the third O2- site, O2- is bonded to six Zr4+ atoms to form distorted OZr6 octahedra that share corners with six NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, and edges with six NZr4 tetrahedra.