Materials Data on Zr2N2O by Materials Project

Abstract

Zr2ON2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve 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 ZrN4O2 octahedra, edges with three ZrN4O2 octahedra, and edges with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.11–2.17 Å. Both Zr–O bond lengths are 2.43 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form ZrN4O2 octahedra that share corners with two equivalent ZrN2O4 octahedra and edges with three ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Zr–N bond distances ranging from 2.08–2.17 Å. Both Zr–O bond lengths are 2.47 Å. In the third 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 2.18–2.58 Å. There are two shorter (2.21 Å) and one longer (2.37 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.16–2.45 Å. The Zr–O bond length is 2.77 Å. In the fifth 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 2.20–2.31 Å. There are two shorter (2.23 Å) and one longer (2.45 Å) Zr–O bond lengths. In the sixth 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 2.15–2.34 Å. There are one shorter (2.28 Å) and one longer (2.68 Å) Zr–O bond lengths. In the seventh 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 2.10–2.41 Å. There are one shorter (2.29 Å) and one longer (2.70 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to five N3- and two O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with two equivalent ZrN2O4 octahedra, edges with two equivalent ZrN4O2 octahedra, and edges with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zr–N bond distances ranging from 2.16–2.38 Å. There are one shorter (2.26 Å) and one longer (2.36 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are three shorter (2.14 Å) and two longer (2.40 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and one longer (2.76 Å) Zr–O bond lengths. In the tenth 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 2.17–2.34 Å. There are two shorter (2.22 Å) and one longer (2.51 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with two equivalent ZrN4O2 octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, and edges with three ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 4°. There are one shorter (2.09 Å) and one longer (2.21 Å) Zr–N bond lengths. There are two shorter (2.08 Å) and two longer (2.34 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.10–2.18 Å. Both Zr–O bond lengths are 2.39 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with two equivalent NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the third N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 tetrahedra. 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 a mixture of edge and corner-sharing NZr4 tetrahedra. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with four NZr4 tetrahedra, corners with two equivalent OZr4 trigonal pyramids, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the twelfth 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°. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one OZr6 octahedra, corners with three NZr4 tetrahedra, and corners with two equivalent OZr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to six Zr4+ atoms. In the sixth O2- site, O2- is bonded to six Zr4+ atoms to form distorted OZr6 octahedra that share corners with four NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with two equivalent OZr6 octahedra, and edges with five NZr4 tetrahedra.