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Crystal structure and synchrotron X-ray powder reference pattern for the porous pillared cyanonickelate, Ni(3-amino-4,4′-bipyridine)[Ni(CN)4]

Published online by Cambridge University Press:  29 February 2024

W. Wong-Ng Open the ORCID record for W. Wong-Ng [Opens in a new window] ,
J. Culp ,
J.A. Kaduk Open the ORCID record for J.A. Kaduk [Opens in a new window] ,
Y.S. Chen  and
S. Lapidus
W. Wong-Ng*
Affiliation:
Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
J. Culp
Affiliation:
United States Department of Energy, National Energy Technology Laboratory (NETL), P.O. Box 10940, Pittsburgh, PA 15236-0940, USA United States Department of Energy, NETL Support Contractor, P.O. Box 10940, Pittsburgh, PA 15236-0940, USA
J.A. Kaduk
Affiliation:
Illinois Institute of Technology, Chicago, IL 60616, USA North Central College, Naperville, IL 64540, USA
Y.S. Chen
Affiliation:
ChemMatCARS, University of Chicago, Argonne, IL 60439, USA
S. Lapidus
Affiliation:
Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: winnie.wong-ng@nist.gov
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Abstract

The structure of Ni(3-amino-4,4′-bipyridine)[Ni(CN)4] (or known as Ni-BpyNH2) in powder form was determined using synchrotron X-ray diffraction and refined using the Rietveld refinement technique (R = 8.8%). The orthorhombic (Cmca) cell parameters were determined to be a = 14.7218(3) Å, b = 22.6615(3) Å, c = 12.3833(3) Å, V = 4131.29(9) Å3, and Z = 8. Ni-BpyNH2 forms a 3-D network, with a 2-D Ni(CN)4 net connecting to each other via the BpyNH2 ligands. There are two independent Ni sites on the net. The 2-D nets are connected to each other via the bonding of the pyridine “N” atom to Ni2. The Ni2 site is of six-fold coordination to N with relatively long Ni2–N distances (average of 2.118 Å) as compared to the four-fold coordinated Ni1–C distances (average of 1.850 Å). The Ni(CN)4 net is arranged in a wave-like fashion. The functional group, –NH2, is disordered and was found to be in the m-position relative to the N atom of the pyridine ring. Instead of having a unique position, N has ¼ site occupancy in each of the four m-positions. The powder reference diffraction pattern for Ni-BpyNH2 was prepared and submitted to the Powder Diffraction File (PDF) at the International Centre of Diffraction Data (ICDD).

Keywords

Ni(3-amino-4,4′-bipyridine)[Ni(CN)4])metal-organic framework (MOF)synchrotron powder X-ray studiesdisordered Ni-Bpy-NH2 crystal structure
Type
New Diffraction Data
Information
Powder Diffraction , Volume 39 , Issue 1 , March 2024 , pp. 20 - 28
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Copyright
Copyright © The Author(s), 2024. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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