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Title: Materials Data on H10C3NClO by Materials Project

Abstract

C3NH10OCl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four schembl5703402 molecules. there are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to three C+1.33- and one O2- atom. The N–O bond length is 1.43 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bondmore » length is 1.93 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. O2- is bonded in a water-like geometry to one N3- and one H1+ atom. Cl1- is bonded in a single-bond geometry to one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554568
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; H10C3NClO; C-Cl-H-N-O
OSTI Identifier:
1267957
DOI:
10.17188/1267957

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H10C3NClO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267957.
Persson, Kristin, & Project, Materials. Materials Data on H10C3NClO by Materials Project. United States. doi:10.17188/1267957.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H10C3NClO by Materials Project". United States. doi:10.17188/1267957. https://www.osti.gov/servlets/purl/1267957. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1267957,
title = {Materials Data on H10C3NClO by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {C3NH10OCl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four schembl5703402 molecules. there are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to three C+1.33- and one O2- atom. The N–O bond length is 1.43 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.93 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. O2- is bonded in a water-like geometry to one N3- and one H1+ atom. Cl1- is bonded in a single-bond geometry to one H1+ atom.},
doi = {10.17188/1267957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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