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Title: Materials Data on ZnH6C2(NO)4 by Materials Project

Abstract

ZnC2H6(NO)4 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of one ZnC2H6(NO)4 ribbon oriented in the (0, 0, 1) direction. Zn2+ is bonded in a distorted trigonal bipyramidal geometry to two N2- and three O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Zn–N bond lengths. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.39 Å. There is one shorter (1.26 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N2- site, N2- is bonded in a distorted water-like geometrymore » to one Zn2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-706627
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; ZnH6C2(NO)4; C-H-N-O-Zn
OSTI Identifier:
1286236
DOI:
https://doi.org/10.17188/1286236

Citation Formats

The Materials Project. Materials Data on ZnH6C2(NO)4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1286236.
The Materials Project. Materials Data on ZnH6C2(NO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1286236
The Materials Project. 2017. "Materials Data on ZnH6C2(NO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1286236. https://www.osti.gov/servlets/purl/1286236. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1286236,
title = {Materials Data on ZnH6C2(NO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnC2H6(NO)4 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of one ZnC2H6(NO)4 ribbon oriented in the (0, 0, 1) direction. Zn2+ is bonded in a distorted trigonal bipyramidal geometry to two N2- and three O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Zn–N bond lengths. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.39 Å. There is one shorter (1.26 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom.},
doi = {10.17188/1286236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}