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Title: Materials Data on HfZnN2 by Materials Project

Abstract

HfZnN2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with six equivalent ZnN4 tetrahedra, edges with six equivalent HfN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.31 Å) Hf–N bond lengths. Zn2+ is bonded to four N3- atoms to form distorted ZnN4 tetrahedra that share corners with six equivalent HfN6 octahedra, corners with six equivalent ZnN4 tetrahedra, and edges with three equivalent HfN6 octahedra. The corner-sharing octahedra tilt angles range from 6–63°. There are one shorter (1.95 Å) and three longer (2.16 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Hf4+ and one Zn2+ atom to form NHf3Zn tetrahedra that share corners with six equivalent NHf3Zn3 octahedra, corners with six equivalent NHf3Zn tetrahedra, and edges with three equivalent NHf3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. In the second N3- site, N3- is bonded to three equivalent Hf4+ and three equivalent Zn2+ atoms to form NHf3Zn3 octahedra that share corners with six equivalent NHf3Zn tetrahedra, edges with sixmore » equivalent NHf3Zn3 octahedra, and edges with three equivalent NHf3Zn tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1014251
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; HfZnN2; Hf-N-Zn
OSTI Identifier:
1337301
DOI:
https://doi.org/10.17188/1337301

Citation Formats

The Materials Project. Materials Data on HfZnN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1337301.
The Materials Project. Materials Data on HfZnN2 by Materials Project. United States. doi:https://doi.org/10.17188/1337301
The Materials Project. 2020. "Materials Data on HfZnN2 by Materials Project". United States. doi:https://doi.org/10.17188/1337301. https://www.osti.gov/servlets/purl/1337301. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1337301,
title = {Materials Data on HfZnN2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfZnN2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with six equivalent ZnN4 tetrahedra, edges with six equivalent HfN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.31 Å) Hf–N bond lengths. Zn2+ is bonded to four N3- atoms to form distorted ZnN4 tetrahedra that share corners with six equivalent HfN6 octahedra, corners with six equivalent ZnN4 tetrahedra, and edges with three equivalent HfN6 octahedra. The corner-sharing octahedra tilt angles range from 6–63°. There are one shorter (1.95 Å) and three longer (2.16 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Hf4+ and one Zn2+ atom to form NHf3Zn tetrahedra that share corners with six equivalent NHf3Zn3 octahedra, corners with six equivalent NHf3Zn tetrahedra, and edges with three equivalent NHf3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. In the second N3- site, N3- is bonded to three equivalent Hf4+ and three equivalent Zn2+ atoms to form NHf3Zn3 octahedra that share corners with six equivalent NHf3Zn tetrahedra, edges with six equivalent NHf3Zn3 octahedra, and edges with three equivalent NHf3Zn tetrahedra.},
doi = {10.17188/1337301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}