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Title: Materials Data on ZnH14C2(NO)12 by Materials Project

Abstract

ZnC2H14(N5O3)2(NO3)2 is Calaverite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one ZnC2H14(N5O3)2 cluster. In the ZnC2H14(N5O3)2 cluster, Zn2+ is bonded in an octahedral geometry to four N and two equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Zn–N bond lengths. Both Zn–O bond lengths are 2.19 Å. C4+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N sites. In the first N site, N is bonded in a distorted water-like geometry to one Zn2+, one N, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a 3-coordinate geometry to one C4+, one N, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N site, N is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the fourth N site,more » N is bonded in a distorted trigonal planar geometry to one Zn2+, one C4+, and one N atom. The N–N bond length is 1.36 Å. In the fifth N site, N is bonded in a distorted trigonal planar geometry to one N and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom.« less

Publication Date:
Other Number(s):
mp-1203371
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZnH14C2(NO)12; C-H-N-O-Zn
OSTI Identifier:
1715135
DOI:
https://doi.org/10.17188/1715135

Citation Formats

The Materials Project. Materials Data on ZnH14C2(NO)12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1715135.
The Materials Project. Materials Data on ZnH14C2(NO)12 by Materials Project. United States. doi:https://doi.org/10.17188/1715135
The Materials Project. 2019. "Materials Data on ZnH14C2(NO)12 by Materials Project". United States. doi:https://doi.org/10.17188/1715135. https://www.osti.gov/servlets/purl/1715135. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1715135,
title = {Materials Data on ZnH14C2(NO)12 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnC2H14(N5O3)2(NO3)2 is Calaverite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one ZnC2H14(N5O3)2 cluster. In the ZnC2H14(N5O3)2 cluster, Zn2+ is bonded in an octahedral geometry to four N and two equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Zn–N bond lengths. Both Zn–O bond lengths are 2.19 Å. C4+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N sites. In the first N site, N is bonded in a distorted water-like geometry to one Zn2+, one N, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a 3-coordinate geometry to one C4+, one N, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N site, N is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Zn2+, one C4+, and one N atom. The N–N bond length is 1.36 Å. In the fifth N site, N is bonded in a distorted trigonal planar geometry to one N and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom.},
doi = {10.17188/1715135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}