Materials Data on Hf2N2O by Materials Project

Abstract

Hf2ON2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to one Hf4+, three N3-, and three O2- atoms. The Hf–Hf bond length is 2.20 Å. There are a spread of Hf–N bond distances ranging from 2.11–2.50 Å. There are a spread of Hf–O bond distances ranging from 1.74–2.05 Å. In the second Hf4+ site, Hf4+ is bonded in a hexagonal planar geometry to five N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.87–2.13 Å. The Hf–O bond length is 1.95 Å. In the third Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to four N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.81–2.29 Å. The Hf–O bond length is 1.68 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to three Hf4+, five N3-, and two O2- atoms. There are a spread of Hf–Hf bond distances ranging from 2.20–2.32 Å. There are a spread of Hf–N bond distances ranging from 2.18–2.56 Å. There are one shorter (2.28 Å) and one longer (2.47 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Hf–N bond distances ranging from 1.91–2.27 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (1.93 Å) and one longer (2.32 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.06–2.36 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to one Hf4+, three N3-, and two O2- atoms. The Hf–Hf bond length is 2.27 Å. There are a spread of Hf–N bond distances ranging from 1.94–2.45 Å. There are one shorter (2.29 Å) and one longer (2.54 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to three N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.14–2.50 Å. The Hf–O bond length is 1.69 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of Hf–N bond distances ranging from 1.54–2.41 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.02 Å) and one longer (2.31 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.06–2.26 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Hf–N bond distances ranging from 1.99–2.38 Å. There are a spread of Hf–O bond distances ranging from 2.01–2.27 Å. In the twelfth Hf4+ site, Hf4+ is bonded in a 4-coordinate geometry to one Hf4+ and four N3- atoms. There are a spread of Hf–N bond distances ranging from 1.91–2.44 Å. In the thirteenth Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to two Hf4+, four N3-, and two O2- atoms. The Hf–Hf bond length is 2.18 Å. There are a spread of Hf–N bond distances ranging from 2.43–2.69 Å. There are one shorter (2.17 Å) and one longer (2.23 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to two N3- and three O2- atoms. There is one shorter (1.85 Å) and one longer (2.06 Å) Hf–N bond length. There are a spread of Hf–O bond distances ranging from 1.53–2.40 Å. In the fifteenth Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to three Hf4+, five N3-, and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.30–2.59 Å. There are one shorter (2.19 Å) and one longer (2.45 Å) Hf–O bond lengths. In the sixteenth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to one Hf4+, four N3-, and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.73–2.51 Å. There are one shorter (2.07 Å) and one longer (2.13 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to four Hf4+, two N3-, and one O2- atom. There are one shorter (1.99 Å) and one longer (2.40 Å) N–N bond lengths. The N–O bond length is 2.02 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and three N3- atoms. There are a spread of N–N bond distances ranging from 2.28–2.43 Å. In the third N3- site, N3- is bonded in a 6-coordinate geometry to four Hf4+ and two O2- atoms. Both N–O bond lengths are 2.13 Å. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ and one O2- atom. The N–O bond length is 2.85 Å. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+, one N3-, and one O2- atom. The N–N bond length is 2.30 Å. The N–O bond length is 2.31 Å. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and one N3- atom. In the ninth N3- site, N3- is bonded in a 2-coordinate geometry to three Hf4+ atoms. In the tenth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to two Hf4+ and one N3- atom. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the fourteenth N3- site, N3- is bonded in a 7-coordinate geometry to four Hf4+, two N3-, and one O2- atom. The N–O bond length is 2.44 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+, one N3-, and one O2- atom. The N–O bond length is 2.40 Å. In the sixteenth N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ and one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Hf4+ and two N3- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Hf4+ and two N3- atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Hf4+ and one N3- atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Hf4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+ atoms.