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Title: Materials Data on ZnN6 by Materials Project

Abstract

ZnN6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two ZnN6 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N+0.33- atoms to form distorted corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.01–2.04 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.10 Å. There are eleven inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.15 Å) and one longer (1.22 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length ismore » 1.15 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Zn2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the eighth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the tenth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N+0.33- atom. In the eleventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1208632
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; ZnN6; N-Zn
OSTI Identifier:
1734297
DOI:
https://doi.org/10.17188/1734297

Citation Formats

The Materials Project. Materials Data on ZnN6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734297.
The Materials Project. Materials Data on ZnN6 by Materials Project. United States. doi:https://doi.org/10.17188/1734297
The Materials Project. 2020. "Materials Data on ZnN6 by Materials Project". United States. doi:https://doi.org/10.17188/1734297. https://www.osti.gov/servlets/purl/1734297. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1734297,
title = {Materials Data on ZnN6 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnN6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two ZnN6 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N+0.33- atoms to form distorted corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.01–2.04 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.10 Å. There are eleven inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.15 Å) and one longer (1.22 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.15 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Zn2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the eighth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the tenth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N+0.33- atom. In the eleventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom.},
doi = {10.17188/1734297},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}