DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Zn3N2 by Materials Project

Abstract

Zn3N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.05–2.21 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.06–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zn2+ atoms to form NZn5 trigonal bipyramids that share corners with six equivalent NZn6 octahedra and corners with six equivalent NZn5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–67°. In the second N3- site, N3- is bonded to six Zn2+ atoms to form distorted NZn6 octahedra that share corners with six equivalent NZn5 trigonal bipyramids and edges with six equivalent NZn6 octahedra.

Authors:
Publication Date:
Other Number(s):
mp-754553
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; Zn3N2; N-Zn
OSTI Identifier:
1289472
DOI:
https://doi.org/10.17188/1289472

Citation Formats

The Materials Project. Materials Data on Zn3N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289472.
The Materials Project. Materials Data on Zn3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1289472
The Materials Project. 2020. "Materials Data on Zn3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1289472. https://www.osti.gov/servlets/purl/1289472. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289472,
title = {Materials Data on Zn3N2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.05–2.21 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.06–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zn2+ atoms to form NZn5 trigonal bipyramids that share corners with six equivalent NZn6 octahedra and corners with six equivalent NZn5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–67°. In the second N3- site, N3- is bonded to six Zn2+ atoms to form distorted NZn6 octahedra that share corners with six equivalent NZn5 trigonal bipyramids and edges with six equivalent NZn6 octahedra.},
doi = {10.17188/1289472},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}