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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*
Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
J. Culp
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
Illinois Institute of Technology, Chicago, IL 60616, USA North Central College, Naperville, IL 64540, USA
Y.S. Chen
ChemMatCARS, University of Chicago, Argonne, IL 60439, USA
S. Lapidus
Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439, USA
a)Author to whom correspondence should be addressed. Electronic mail:


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).

New Diffraction Data
Copyright © The Author(s), 2024. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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