Materials Data on Hf2N2O by Materials Project

Abstract

Hf2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing HfN5O2 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.23–2.31 Å. Both Hf–O bond lengths are 2.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form distorted edge-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.