Materials Data on Zr32N17O39 by Materials Project

Abstract

Zr32N17O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Zr sites. In the first Zr site, Zr is bonded to three N and four O atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.19 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to one N and seven O atoms. The Zr–N bond length is 2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.35 Å. In the third Zr site, Zr is bonded to four N and two O atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN2O5 pentagonal bipyramids and edges with six ZrN3O4 pentagonal bipyramids. There are two shorter (2.15 Å) and two longer (2.17 Å) Zr–N bond lengths. There are one shorter (2.30 Å) and one longer (2.31 Å) Zr–O bond lengths. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.32 Å. In the fifth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.24 Å. In the sixth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.31 Å. In the seventh Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.25 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. In the eighth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.16 Å) and one longer (2.25 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.25 Å. In the ninth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.16 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the tenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the eleventh Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.20 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the twelfth Zr site, Zr is bonded to three N and four O atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Zr–N bond distances ranging from 2.18–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.31 Å. In the thirteenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the fourteenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.16 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the fifteenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the sixteenth Zr site, Zr is bonded to four N and two O atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. There are a spread of Zr–N bond distances ranging from 2.13–2.18 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the seventeenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.20 Å) and four longer (2.30 Å) Zr–O bond lengths. In the eighteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.30 Å. In the nineteenth Zr site, Zr is bonded to four N and two O atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O4 pentagonal bipyramids and edges with six ZrN2O5 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.14–2.18 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the twentieth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the twenty-first Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.19–2.26 Å. In the twenty-second Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.31 Å. In the twenty-third Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the twenty-fourth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the twenty-fifth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.24 Å. In the twenty-sixth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the twenty-seventh Zr site, Zr is bonded to three N and four O atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zr–N bond distances ranging from 2.19–2.26 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. In the twenty-eighth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. Th