DOI: 10.17188/1282535
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 four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.01–2.43 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.90–2.23 Å. The Zr–O bond length is 2.17 Å. In the third Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–Zr bond distances ranging from 2.22–2.35 Å. There are a spread of Zr–N bond distances ranging from 2.33–2.62 Å. There are one shorter (2.21 Å) and one longer (2.48 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, five N3-, and one O2- atom. The Zr–Zr bond length is 2.28 Å. There are a spread of Zr–N bond distances ranging from 2.00–2.72 Å. The Zr–O bond length is 2.58 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.11 Å) and one longer (2.30 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 1.64–1.99 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, four N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.75–2.61 Å. The Zr–O bond length is 2.01 Å. In the seventh 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 1.69–2.40 Å. The Zr–O bond length is 2.12 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to one Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.22–2.51 Å. There are one shorter (2.23 Å) and one longer (2.69 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of Zr–N bond distances ranging from 1.61–2.47 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.51–2.43 Å. There are one shorter (2.19 Å) and one longer (2.54 Å) Zr–O bond lengths. In the eleventh 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 1.95–2.39 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.38 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.79 Å) and one longer (2.02 Å) Zr–N bond length. There are a spread of Zr–O bond distances ranging from 2.02–2.57 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, three N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.92–2.48 Å. The Zr–O bond length is 2.29 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.56–2.12 Å. The Zr–O bond length is 2.48 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to one Zr4+, three N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.10–2.60 Å. The Zr–O bond length is 2.55 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.17 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.05–2.39 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+ and three O2- atoms. There are two shorter (2.18 Å) and one longer (2.32 Å) N–O bond lengths. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.00 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ and one N3- atom. The N–N bond length is 2.30 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and two O2- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) N–O bond lengths. 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 7-coordinate geometry to four Zr4+ and three N3- atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) N–N bond lengths. In the tenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one N3- atom. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.04 Å. In the thirteenth N3- site, N3- is bonded in a 1-coordinate 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 in a 1-coordinate geometry to three Zr4+ atoms. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Zr4+ and one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The O–O bond length is 2.48 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and one N3- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+, one N3-, and one O2- atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Zr4+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Zr4+ and one N3- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms.