Materials Data on Zr2N2O by Materials Project

Abstract

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with eight ZrN4O2 octahedra and edges with three ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of Zr–N bond distances ranging from 2.06–2.29 Å. There are one shorter (2.15 Å) and one longer (2.36 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.12–2.31 Å. The Zr–O bond length is 2.50 Å. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with nine ZrN5O octahedra, edges with three ZrN3O3 octahedra, and a faceface with one ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Zr–N bond distances ranging from 2.07–2.36 Å. There are one shorter (2.16 Å) and one longer (2.36 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with eleven ZrN4O2 octahedra, edges with two equivalent ZrN3O3 octahedra, and a faceface with one ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–74°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. The Zr–O bond length is 2.45 Å. In the fifth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner, edge, and face-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Zr–N bond distances ranging from 2.13–2.33 Å. The Zr–O bond length is 2.45 Å. In the sixth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with eleven ZrN5O octahedra, edges with two equivalent ZrN4O2 octahedra, and a faceface with one ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–75°. There are a spread of Zr–N bond distances ranging from 2.12–2.35 Å. The Zr–O bond length is 2.43 Å. In the seventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with eight ZrN4O2 octahedra, edges with three ZrN3O3 octahedra, and a faceface with one ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Zr–N bond distances ranging from 2.05–2.22 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.38 Å. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with eight ZrN4O2 octahedra, an edgeedge with one ZrN3O3 octahedra, and a faceface with one ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Zr–N bond distances ranging from 2.06–2.31 Å. There are one shorter (2.14 Å) and one longer (2.37 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with eight ZrN4O2 octahedra and edges with three ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Zr–N bond distances ranging from 2.11–2.29 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.26 Å. In the tenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner, edge, and face-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Zr–N bond distances ranging from 2.07–2.26 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.25 Å. There are one shorter (2.21 Å) and one longer (2.51 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with eleven ZrN5O octahedra, edges with two equivalent ZrN3O3 octahedra, and a faceface with one ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 41–75°. There are a spread of Zr–N bond distances ranging from 2.14–2.33 Å. There are one shorter (2.22 Å) and one longer (2.32 Å) Zr–O bond lengths. In the thirteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with eight ZrN5O octahedra, an edgeedge with one ZrN4O2 octahedra, and a faceface with one ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Zr–N bond distances ranging from 2.11–2.29 Å. There are a spread of Zr–O bond distances ranging from 2.09–2.32 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with five ZrN4O2 octahedra, edges with two equivalent ZrN3O3 octahedra, and a faceface with one ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 45–72°. There are a spread of Zr–N bond distances ranging from 2.11–2.34 Å. The Zr–O bond length is 2.40 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with eleven ZrN4O2 octahedra, edges with two equivalent ZrN3O3 octahedra, and a faceface with one ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Zr–N bond distances ranging from 2.14–2.35 Å. There are one shorter (2.21 Å) and one longer (2.30 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with eight ZrN5O octahedra, edges with three ZrN4O2 octahedra, and a faceface with one ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Zr–N bond distances ranging from 2.07–2.27 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.43 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the ninth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the tenth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the twelfth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the thirteenth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. There are eight 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 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 4-coordinate geometry to four Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.