DOI: 10.17188/1289512
title: Materials Data on Hf3N2O3 by Materials Project

description: Hf3N2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form distorted HfN2O4 octahedra that share corners with four HfN2O4 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are one shorter (2.07 Å) and one longer (2.19 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.05–2.24 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are two shorter (2.10 Å) and one longer (2.19 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.31 Å. In the third Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are one shorter (2.04 Å) and two longer (2.14 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.03–2.39 Å. In the fourth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. Both Hf–N bond lengths are 2.15 Å. There are a spread of Hf–O bond distances ranging from 2.10–2.12 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are two shorter (2.11 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.42 Å. In the sixth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are one shorter (2.04 Å) and one longer (2.22 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.25 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 trigonal pyramid, corners with two equivalent NHf4 trigonal pyramids, and edges with two equivalent NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, a cornercorner with one NHf4 trigonal pyramid, and edges with two equivalent OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 trigonal pyramid, corners with two equivalent OHf4 trigonal pyramids, and edges with two equivalent NHf4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms.