Materials Data on Zr7N2O11 by Materials Project

Abstract

Zr7O11N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form corner-sharing ZrN3O3 octahedra. There are a spread of Zr–N bond distances ranging from 2.19–2.26 Å. There are two shorter (2.08 Å) and one longer (2.19 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.23 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.13 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.51 Å. In the fifth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, a cornercorner with one ZrNO6 pentagonal bipyramid, and an edgeedge with one ZrNO6 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. The Zr–N bond length is 2.19 Å. There are a spread of Zr–O bond distances ranging from 2.08–2.34 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.14–2.74 Å. In the seventh Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, a cornercorner with one ZrNO6 pentagonal bipyramid, and an edgeedge with one ZrNO6 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. The Zr–N bond length is 2.10 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.30 Å. In the eighth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.67 Å. In the ninth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra and edges with two ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. The Zr–N bond length is 2.13 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.19 Å. There are a spread of Zr–O bond distances ranging from 2.10–2.31 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.21 Å. There are a spread of Zr–O bond distances ranging from 2.03–2.32 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.14 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.41 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.24 Å. There are a spread of Zr–O bond distances ranging from 2.08–2.30 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.19 Å) and one longer (2.31 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.09–2.32 Å. There are four 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 NZr4 tetrahedra, corners with six OZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with eight OZr4 tetrahedra, and edges with two OZr4 tetrahedra. There are twenty-two 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 in a trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three 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 distorted trigonal non-coplanar geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Zr4+ atoms. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with six OZr4 tetrahedra, and edges with five OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with four OZr4 tetrahedra, and edges with five OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with six OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with six OZr4 tetrahedra, and edges with five OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with five OZr4 tetrahedra, edges with two NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the twenty-second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra.