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Title: Materials Data on V4CoH4C4(NO5)2 by Materials Project

Abstract

V4CoC4H4(NO5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one CoN2O4 octahedra, corners with three equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. Co2+ is bonded to two N3- and four equivalent O2- atoms to form CoN2O4 octahedra that share corners with four equivalent VO5 trigonal bipyramids. There are one shorter (2.14 Å) and one longer (2.15 Å) Co–N bond lengths. All Co–O bond lengths are 2.07 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to one C, one N3-, and one H1+ atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.34 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one H1+ atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.08 Å.more » There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co2+ atom.« less

Publication Date:
Other Number(s):
mp-1201407
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; V4CoH4C4(NO5)2; C-Co-H-N-O-V
OSTI Identifier:
1729152
DOI:
https://doi.org/10.17188/1729152

Citation Formats

The Materials Project. Materials Data on V4CoH4C4(NO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729152.
The Materials Project. Materials Data on V4CoH4C4(NO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729152
The Materials Project. 2020. "Materials Data on V4CoH4C4(NO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729152. https://www.osti.gov/servlets/purl/1729152. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1729152,
title = {Materials Data on V4CoH4C4(NO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V4CoC4H4(NO5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one CoN2O4 octahedra, corners with three equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. Co2+ is bonded to two N3- and four equivalent O2- atoms to form CoN2O4 octahedra that share corners with four equivalent VO5 trigonal bipyramids. There are one shorter (2.14 Å) and one longer (2.15 Å) Co–N bond lengths. All Co–O bond lengths are 2.07 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to one C, one N3-, and one H1+ atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.34 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one H1+ atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.08 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co2+ atom.},
doi = {10.17188/1729152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}