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Title: Materials Data on ZnH8C4(NO3)2 by Materials Project

Abstract

ZnC2H8(NO2)2(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and two ZnC2H8(NO2)2 clusters. In each ZnC2H8(NO2)2 cluster, Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.83 Å) and two longer (2.44 Å) Zn–O bond lengths. C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195352
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; ZnH8C4(NO3)2; C-H-N-O-Zn
OSTI Identifier:
1685297
DOI:
https://doi.org/10.17188/1685297

Citation Formats

The Materials Project. Materials Data on ZnH8C4(NO3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685297.
The Materials Project. Materials Data on ZnH8C4(NO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685297
The Materials Project. 2019. "Materials Data on ZnH8C4(NO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685297. https://www.osti.gov/servlets/purl/1685297. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685297,
title = {Materials Data on ZnH8C4(NO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnC2H8(NO2)2(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and two ZnC2H8(NO2)2 clusters. In each ZnC2H8(NO2)2 cluster, Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.83 Å) and two longer (2.44 Å) Zn–O bond lengths. C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom.},
doi = {10.17188/1685297},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}