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Title: Materials Data on CdH14C8(NO3)2 by Materials Project

Abstract

CdC8H14(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two CdC8H14(NO3)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.36 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ 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 1.10 Å. The C–O bond length is 1.26 Å. In the second C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fourth C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bondedmore » in a trigonal planar geometry to three C+0.25+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204503
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; CdH14C8(NO3)2; C-Cd-H-N-O
OSTI Identifier:
1733467
DOI:
https://doi.org/10.17188/1733467

Citation Formats

The Materials Project. Materials Data on CdH14C8(NO3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1733467.
The Materials Project. Materials Data on CdH14C8(NO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1733467
The Materials Project. 2019. "Materials Data on CdH14C8(NO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1733467. https://www.osti.gov/servlets/purl/1733467. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1733467,
title = {Materials Data on CdH14C8(NO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdC8H14(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two CdC8H14(NO3)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.36 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ 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 1.10 Å. The C–O bond length is 1.26 Å. In the second C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fourth C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a trigonal planar geometry to three C+0.25+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom.},
doi = {10.17188/1733467},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}