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Title: Materials Data on CoH16C3N8O7 by Materials Project

Abstract

CoC3H9(NO)6NH3NH2H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, four water molecules, and four CoC3H9(NO)6 clusters. In each CoC3H9(NO)6 cluster, Co2+ is bonded in an octahedral geometry to three N2- and three O2- atoms. There are a spread of Co–N bond distances ranging from 2.14–2.18 Å. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. Both C–O bond lengths are 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.40 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent N2- sites. In themore » first N2- site, N2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N2- site, N2- is bonded in a distorted water-like geometry to one Co2+, one N2-, and two H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-744002
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; CoH16C3N8O7; C-Co-H-N-O
OSTI Identifier:
1288166
DOI:
10.17188/1288166

Citation Formats

The Materials Project. Materials Data on CoH16C3N8O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288166.
The Materials Project. Materials Data on CoH16C3N8O7 by Materials Project. United States. doi:10.17188/1288166.
The Materials Project. 2020. "Materials Data on CoH16C3N8O7 by Materials Project". United States. doi:10.17188/1288166. https://www.osti.gov/servlets/purl/1288166. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288166,
title = {Materials Data on CoH16C3N8O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CoC3H9(NO)6NH3NH2H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, four water molecules, and four CoC3H9(NO)6 clusters. In each CoC3H9(NO)6 cluster, Co2+ is bonded in an octahedral geometry to three N2- and three O2- atoms. There are a spread of Co–N bond distances ranging from 2.14–2.18 Å. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. Both C–O bond lengths are 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.40 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N2- site, N2- is bonded in a distorted water-like geometry to one Co2+, one N2-, and two H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1288166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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