DOI: 10.17188/1304236
title: Materials Data on Zr2N2O by Materials Project

description: Zr2ON2 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 in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.03–2.41 Å. There are a spread of Zr–O bond distances ranging from 2.07–2.38 Å. In the second Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, two N3-, and three O2- atoms. The Zr–Zr bond length is 2.24 Å. There is one shorter (1.71 Å) and one longer (2.23 Å) Zr–N bond length. There are a spread of Zr–O bond distances ranging from 2.01–2.61 Å. In the third Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.64–2.51 Å. The Zr–O bond length is 2.43 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.06 Å) and one longer (2.09 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.02–2.37 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, four N3-, and two O2- atoms. The Zr–Zr bond length is 2.22 Å. There are a spread of Zr–N bond distances ranging from 2.02–2.67 Å. There are one shorter (2.49 Å) and one longer (2.53 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Zr–N bond distances ranging from 1.54–2.11 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–Zr bond distances ranging from 2.16–2.38 Å. There are a spread of Zr–N bond distances ranging from 2.07–2.57 Å. There are one shorter (2.60 Å) and one longer (2.69 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two N3- and three O2- atoms. There are one shorter (1.93 Å) and one longer (2.35 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 1.53–2.09 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.83–2.23 Å. The Zr–O bond length is 2.37 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two Zr4+, five N3-, and three O2- atoms. The Zr–Zr bond length is 2.28 Å. There are a spread of Zr–N bond distances ranging from 2.20–2.51 Å. There are a spread of Zr–O bond distances ranging from 2.20–2.72 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.31–2.54 Å. There are one shorter (2.18 Å) and one longer (2.72 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.92–2.19 Å. The Zr–O bond length is 2.12 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, four N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.23–2.72 Å. There are one shorter (2.04 Å) and one longer (2.27 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.54–2.55 Å. The Zr–O bond length is 2.34 Å. In the fifteenth 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 2.01–2.28 Å. There are one shorter (2.17 Å) and one longer (2.50 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, five N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.80–2.36 Å. The Zr–O bond length is 2.68 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.75 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one N3- atom. The N–N bond length is 2.06 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and four O2- atoms. There are a spread of N–O bond distances ranging from 2.31–2.78 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and two O2- atoms. There are one shorter (2.26 Å) and one longer (2.45 Å) N–O bond lengths. In the fifth N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The N–N bond length is 2.07 Å. The N–O bond length is 2.45 Å. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, one N3-, and two O2- atoms. The N–N bond length is 2.14 Å. There are one shorter (1.98 Å) and one longer (2.42 Å) N–O bond lengths. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.37 Å. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.49 Å. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.33 Å. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one N3- atom. In the fifteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.44 Å. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one N3- atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The O–O bond length is 2.10 Å. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Zr4+, two N3-, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a 8-coordinate geometry to four Zr4+ and four N3- atoms.