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Title: Materials Data on ZnH14C2N10(ClO3)2 by Materials Project

Abstract

ZnC2N10H14(O3Cl)2 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2N10H14(O3Cl)2 clusters. Zn2+ is bonded in an octahedral geometry to four N1- and two equivalent Cl1- atoms. There are two shorter (2.11 Å) and two longer (2.17 Å) Zn–N bond lengths. Both Zn–Cl bond lengths are 2.68 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Zn2+, one N1-, 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 N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.05 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometrymore » to one Zn2+, one C4+, and one N1- atom. The N–N bond length is 1.35 Å. In the fifth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.12 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 single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N1- atom. Cl1- is bonded in a 1-coordinate geometry to one Zn2+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1198181
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; ZnH14C2N10(ClO3)2; C-Cl-H-N-O-Zn
OSTI Identifier:
1667149
DOI:
https://doi.org/10.17188/1667149

Citation Formats

The Materials Project. Materials Data on ZnH14C2N10(ClO3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1667149.
The Materials Project. Materials Data on ZnH14C2N10(ClO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1667149
The Materials Project. 2019. "Materials Data on ZnH14C2N10(ClO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1667149. https://www.osti.gov/servlets/purl/1667149. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1667149,
title = {Materials Data on ZnH14C2N10(ClO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnC2N10H14(O3Cl)2 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2N10H14(O3Cl)2 clusters. Zn2+ is bonded in an octahedral geometry to four N1- and two equivalent Cl1- atoms. There are two shorter (2.11 Å) and two longer (2.17 Å) Zn–N bond lengths. Both Zn–Cl bond lengths are 2.68 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Zn2+, one N1-, 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 N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.05 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one Zn2+, one C4+, and one N1- atom. The N–N bond length is 1.35 Å. In the fifth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.12 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 single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N1- atom. Cl1- is bonded in a 1-coordinate geometry to one Zn2+ and one H1+ atom.},
doi = {10.17188/1667149},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}