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Title: Materials Data on CoH9C3N7O2 by Materials Project

Abstract

CoCH(N3O)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two CoCH(N3O)2 ribbons oriented in the (1, 0, 0) direction. In each CoCH(N3O)2 ribbon, Co4+ is bonded to four N3- and two O2- atoms to form edge-sharing CoN4O2 octahedra. There are a spread of Co–N bond distances ranging from 2.13–2.16 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–O bond lengths. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one N3- atom. The N–N bond length is 1.21 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Co4+more » and one N3- atom. The N–N bond length is 1.20 Å. In the fifth N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the sixth N3- site, N3- is bonded in a single-bond geometry to one N3- atom. H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1200667
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; CoH9C3N7O2; C-Co-H-N-O
OSTI Identifier:
1680252
DOI:
https://doi.org/10.17188/1680252

Citation Formats

The Materials Project. Materials Data on CoH9C3N7O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680252.
The Materials Project. Materials Data on CoH9C3N7O2 by Materials Project. United States. doi:https://doi.org/10.17188/1680252
The Materials Project. 2020. "Materials Data on CoH9C3N7O2 by Materials Project". United States. doi:https://doi.org/10.17188/1680252. https://www.osti.gov/servlets/purl/1680252. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680252,
title = {Materials Data on CoH9C3N7O2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoCH(N3O)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two CoCH(N3O)2 ribbons oriented in the (1, 0, 0) direction. In each CoCH(N3O)2 ribbon, Co4+ is bonded to four N3- and two O2- atoms to form edge-sharing CoN4O2 octahedra. There are a spread of Co–N bond distances ranging from 2.13–2.16 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–O bond lengths. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one N3- atom. The N–N bond length is 1.21 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one N3- atom. The N–N bond length is 1.20 Å. In the fifth N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the sixth N3- site, N3- is bonded in a single-bond geometry to one N3- atom. H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom.},
doi = {10.17188/1680252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}