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Title: Materials Data on Hf3N4 by Materials Project

Abstract

Hf3N4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 5–70°. There are a spread of Hf–N bond distances ranging from 2.09–2.37 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Hf–N bond distances ranging from 2.09–2.75 Å. In the third Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 5–70°. There are a spread of Hf–N bond distances ranging from 2.09–2.30 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 corners with three equivalent NHf6 octahedra, corners with four equivalent NHf4 tetrahedra, corners with two equivalent NHf4 trigonal pyramids, and edges with three equivalent NHf6 octahedra. The corner-sharing octahedra tilt angles range from 10–38°. In the second N3- site, N3- is bonded to fourmore » Hf4+ atoms to form NHf4 tetrahedra that share a cornercorner with one NHf6 octahedra, corners with two equivalent NHf4 tetrahedra, corners with four equivalent NHf4 trigonal pyramids, edges with two equivalent NHf6 octahedra, and edges with two equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the third N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share a cornercorner with one NHf4 tetrahedra, corners with three equivalent NHf4 trigonal pyramids, edges with four equivalent NHf6 octahedra, edges with two equivalent NHf4 tetrahedra, and edges with three equivalent NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms.« less

Publication Date:
Other Number(s):
mp-776470
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Hf3N4; Hf-N
OSTI Identifier:
1304280
DOI:
10.17188/1304280

Citation Formats

The Materials Project. Materials Data on Hf3N4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304280.
The Materials Project. Materials Data on Hf3N4 by Materials Project. United States. doi:10.17188/1304280.
The Materials Project. 2020. "Materials Data on Hf3N4 by Materials Project". United States. doi:10.17188/1304280. https://www.osti.gov/servlets/purl/1304280. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304280,
title = {Materials Data on Hf3N4 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3N4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 5–70°. There are a spread of Hf–N bond distances ranging from 2.09–2.37 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Hf–N bond distances ranging from 2.09–2.75 Å. In the third Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 5–70°. There are a spread of Hf–N bond distances ranging from 2.09–2.30 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 corners with three equivalent NHf6 octahedra, corners with four equivalent NHf4 tetrahedra, corners with two equivalent NHf4 trigonal pyramids, and edges with three equivalent NHf6 octahedra. The corner-sharing octahedra tilt angles range from 10–38°. In the second N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 tetrahedra that share a cornercorner with one NHf6 octahedra, corners with two equivalent NHf4 tetrahedra, corners with four equivalent NHf4 trigonal pyramids, edges with two equivalent NHf6 octahedra, and edges with two equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the third N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share a cornercorner with one NHf4 tetrahedra, corners with three equivalent NHf4 trigonal pyramids, edges with four equivalent NHf6 octahedra, edges with two equivalent NHf4 tetrahedra, and edges with three equivalent NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms.},
doi = {10.17188/1304280},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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