Materials Data on Zr2N2O by Materials Project

Abstract

Zr2ON2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first 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 2.18–2.71 Å. The Zr–O bond length is 2.19 Å. In the second 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 2.17–2.33 Å. There are one shorter (2.19 Å) and one longer (2.45 Å) Zr–O bond lengths. In the third 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 2.19–2.35 Å. There are one shorter (2.18 Å) and one longer (2.47 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 2.13–2.31 Å. There are one shorter (2.31 Å) and one longer (2.47 Å) Zr–O bond lengths. In the fifth 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 2.17–2.33 Å. There are one shorter (2.20 Å) and one longer (2.49 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 2.19–2.37 Å. There are one shorter (2.20 Å) and one longer (2.50 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. There are one shorter (2.17 Å) and one longer (2.20 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Zr–N bond distances ranging from 2.15–2.22 Å. Both Zr–O bond lengths are 2.29 Å. In the ninth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Zr–N bond distances ranging from 2.17–2.24 Å. There are one shorter (2.15 Å) and one longer (2.22 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 2.15–2.71 Å. There are a spread of Zr–O bond distances ranging from 2.22–2.31 Å. In the eleventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Zr–N bond distances ranging from 2.15–2.21 Å. Both Zr–O bond lengths are 2.24 Å. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Zr–N bond distances ranging from 2.16–2.21 Å. There are one shorter (2.23 Å) and one longer (2.25 Å) Zr–O bond lengths. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with four NZr5 square pyramids, a cornercorner with one OZr4 tetrahedra, corners with two equivalent NZr4 tetrahedra, edges with three NZr5 square pyramids, edges with two NZr4 tetrahedra, and an edgeedge with one NZr5 trigonal bipyramid. In the second N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 trigonal bipyramids that share corners with four NZr5 square pyramids, a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 tetrahedra, edges with four NZr5 square pyramids, and edges with two NZr4 tetrahedra. In the third N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with four NZr5 square pyramids, corners with three NZr4 tetrahedra, edges with three NZr5 square pyramids, edges with two NZr4 tetrahedra, and an edgeedge with one NZr5 trigonal bipyramid. In the fourth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with four NZr5 square pyramids, corners with three NZr4 tetrahedra, edges with two NZr5 square pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with three NZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, edges with four NZr5 square pyramids, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. In the sixth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with three NZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, edges with four NZr5 square pyramids, and edges with two NZr4 tetrahedra. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr5 square pyramids, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 tetrahedra, a cornercorner with one NZr5 trigonal bipyramid, and edges with two NZr5 square pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr5 square pyramids, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 tetrahedra, and edges with two NZr5 square pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with three NZr5 square pyramids, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr5 square pyramid, and an edgeedge with one NZr5 trigonal bipyramid. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with three NZr5 square pyramids, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr5 square pyramid, and an edgeedge with one NZr5 trigonal bipyramid. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr5 square pyramids, corners with six NZr4 tetrahedra, and edges with two NZr5 square pyramids. There are six 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 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share a cornercorner with one NZr5 square pyramid, corners with six NZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, and edges with two NZr5 square pyramids. 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 4-coordinate geometry to four Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.