Materials Data on Zr4N2O5 by Materials Project

Abstract

Zr4N2O5 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and five O2- 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 second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.30 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. There are two shorter (2.15 Å) and two longer (2.18 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.30 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to two N3- and five O2- 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 sixth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two equivalent ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 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 2.17–2.30 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two equivalent ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 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 2.17–2.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with two equivalent OZr4 tetrahedra, and edges with two equivalent OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, corners with three equivalent OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, edges with two equivalent OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with four OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the second O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, corners with three equivalent OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with two equivalent OZr4 tetrahedra, and edges with three NZr4 tetrahedra.