Fig. 3: Crystal structure and X-ray diffraction analysis of Ni-BAND.
From: Proton-electron coupling and mixed conductivity in a hydrogen-bonded coordination polymer
a Unit cell structure. b Crystal packing showing parallel bpy-Ni-bpy chains. c Coordination sphere of Ni(II) center viewed along the bpy-Ni-bpy axis. Yellow dashed lines represent H-bonds. d HOMO and LUMO diagrams of [Ni(bpy)2(DMF)2(H2O)2]2+ The atomic colors are identical to (a), except for hydrogen shown in white. Orbital signs are represented by red and green shading with isovalue of 0.02 e/euโ3. e H-bond network (yellow dashed lines) viewed in the same perspective as in (b). Unit cell outlined in black. Complete H-bond parameters are listed in Supplementary Tableย 5. f In-plane and out-of-plane XRD patterns of Ni-BAND thin films. g Crystallographic representation showing the (010) plane (yellow shading) and (001) plane (red shading) relative to the unit cell. h Schematic of Ni-BAND film on substrate with inset showing stacked bpy-Ni-bpy planes and terminal H-bonds. Source data are provided as a Source Data file.
