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Title: Materials Data on CoH12PdC4(NO3)4 by Materials Project

Abstract

Co(CO3)4PdN4H12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two PdN4H12 clusters and one Co(CO3)4 framework. In each PdN4H12 cluster, Pd4+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.06 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pd4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Co(CO3)4 framework, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent OO4 tetrahedra. There is two shorter (1.75 Å) and four longer (1.95 Å) Co–O bond length. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a water-like geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. The O–O bond length is 2.78 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Co4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.85 Å. In the fourth O2- site, O2- is bonded to four O2- atoms to form OO4 tetrahedra that share corners with two equivalent CoO6 octahedra and an edgeedge with one OO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°.« less

Authors:
Publication Date:
Other Number(s):
mp-1197384
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; CoH12PdC4(NO3)4; C-Co-H-N-O-Pd
OSTI Identifier:
1734003
DOI:
https://doi.org/10.17188/1734003

Citation Formats

The Materials Project. Materials Data on CoH12PdC4(NO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734003.
The Materials Project. Materials Data on CoH12PdC4(NO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1734003
The Materials Project. 2020. "Materials Data on CoH12PdC4(NO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1734003. https://www.osti.gov/servlets/purl/1734003. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1734003,
title = {Materials Data on CoH12PdC4(NO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Co(CO3)4PdN4H12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two PdN4H12 clusters and one Co(CO3)4 framework. In each PdN4H12 cluster, Pd4+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.06 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pd4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Co(CO3)4 framework, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent OO4 tetrahedra. There is two shorter (1.75 Å) and four longer (1.95 Å) Co–O bond length. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. The O–O bond length is 2.78 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Co4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.85 Å. In the fourth O2- site, O2- is bonded to four O2- atoms to form OO4 tetrahedra that share corners with two equivalent CoO6 octahedra and an edgeedge with one OO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°.},
doi = {10.17188/1734003},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}