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Title: Materials Data on ZnH16C6(N3O5)2 by Materials Project

Abstract

ZnH4(C2O5)2(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight guanidinium molecules and two ZnH4(C2O5)2 ribbons oriented in the (0, 0, 1) direction. In each ZnH4(C2O5)2 ribbon, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.19 Å. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+3.33+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+3.33+ atom.« less

Publication Date:
Other Number(s):
mp-698329
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; ZnH16C6(N3O5)2; C-H-N-O-Zn
OSTI Identifier:
1285321
DOI:
https://doi.org/10.17188/1285321

Citation Formats

The Materials Project. Materials Data on ZnH16C6(N3O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285321.
The Materials Project. Materials Data on ZnH16C6(N3O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285321
The Materials Project. 2020. "Materials Data on ZnH16C6(N3O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285321. https://www.osti.gov/servlets/purl/1285321. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285321,
title = {Materials Data on ZnH16C6(N3O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnH4(C2O5)2(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight guanidinium molecules and two ZnH4(C2O5)2 ribbons oriented in the (0, 0, 1) direction. In each ZnH4(C2O5)2 ribbon, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.19 Å. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+3.33+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+3.33+ atom.},
doi = {10.17188/1285321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}