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Title: Materials Data on Co2I7(N2O)3 by Materials Project

Abstract

Co2I7(N2O)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Co2I7(N2O)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded in a 6-coordinate geometry to three N1+ and three O2- atoms. There is one shorter (1.76 Å) and two longer (1.80 Å) Co–N bond length. There are one shorter (1.96 Å) and two longer (2.22 Å) Co–O bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded in a single-bond geometry to one O2- atom. The Co–O bond length is 1.74 Å. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one Co+3.50+ and one I1- atom. The N–I bond length is 1.98 Å. In the second N1+ site, N1+ is bonded in a 2-coordinate geometry to one Co+3.50+ and one I1- atom. The N–I bond length is 2.00 Å. In the third N1+ site, N1+ is bonded in a distorted L-shaped geometry to two I1- atoms. There are one shorter (2.11 Å) and one longer (2.14 Å) N–I bond lengths. In the fourth N1+ site, N1+ ismore » bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.50+ and two I1- atoms. There are one shorter (1.86 Å) and one longer (3.80 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Co+3.50+ atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent N1+ and three I1- atoms. There are two shorter (3.28 Å) and one longer (3.62 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent O2- and four I1- atoms. There are one shorter (3.49 Å) and three longer (3.79 Å) I–I bond lengths. In the third I1- site, I1- is bonded in a 8-coordinate geometry to two equivalent O2- and six I1- atoms. Both I–I bond lengths are 3.88 Å. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent N1+ and one I1- atom. The I–I bond length is 3.37 Å. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to five I1- atoms. The I–I bond length is 4.02 Å. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three N1+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one N1+ and three I1- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215105
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; Co2I7(N2O)3; Co-I-N-O
OSTI Identifier:
1685180
DOI:
https://doi.org/10.17188/1685180

Citation Formats

The Materials Project. Materials Data on Co2I7(N2O)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685180.
The Materials Project. Materials Data on Co2I7(N2O)3 by Materials Project. United States. doi:https://doi.org/10.17188/1685180
The Materials Project. 2019. "Materials Data on Co2I7(N2O)3 by Materials Project". United States. doi:https://doi.org/10.17188/1685180. https://www.osti.gov/servlets/purl/1685180. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685180,
title = {Materials Data on Co2I7(N2O)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2I7(N2O)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Co2I7(N2O)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded in a 6-coordinate geometry to three N1+ and three O2- atoms. There is one shorter (1.76 Å) and two longer (1.80 Å) Co–N bond length. There are one shorter (1.96 Å) and two longer (2.22 Å) Co–O bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded in a single-bond geometry to one O2- atom. The Co–O bond length is 1.74 Å. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one Co+3.50+ and one I1- atom. The N–I bond length is 1.98 Å. In the second N1+ site, N1+ is bonded in a 2-coordinate geometry to one Co+3.50+ and one I1- atom. The N–I bond length is 2.00 Å. In the third N1+ site, N1+ is bonded in a distorted L-shaped geometry to two I1- atoms. There are one shorter (2.11 Å) and one longer (2.14 Å) N–I bond lengths. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.50+ and two I1- atoms. There are one shorter (1.86 Å) and one longer (3.80 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Co+3.50+ atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent N1+ and three I1- atoms. There are two shorter (3.28 Å) and one longer (3.62 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent O2- and four I1- atoms. There are one shorter (3.49 Å) and three longer (3.79 Å) I–I bond lengths. In the third I1- site, I1- is bonded in a 8-coordinate geometry to two equivalent O2- and six I1- atoms. Both I–I bond lengths are 3.88 Å. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent N1+ and one I1- atom. The I–I bond length is 3.37 Å. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to five I1- atoms. The I–I bond length is 4.02 Å. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three N1+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one N1+ and three I1- atoms.},
doi = {10.17188/1685180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}