Stacking faults in a layered cobalt tellurium phosphate oxochloride

• Synthesis and crystal structure of a new cobalt tellurium oxochloride are reported.
• Layered crystal structure having channels in between the layers.
• Faulted stacking of layers lead to strong one-dimensional diffuse scattering.
• Modeling of diffuse scattering with DIFFaX.

The new compound Co2Te3(PO4)O6Cl was synthesized by chemical reactions in a sealed and evacuated silica tube. The crystal structure was solved from single crystal diffraction data and is made up by charge neutral layers. Within the layers two types of chains are made up by edge sharing [CoO6] and [CoO5Cl] polyhedra respectively. The chains are separated by tellurium oxide and phosphate building blocks. There are only weak Van der Waals interactions in between the layers and severe diffuse scattering is observed due to faulted stacking of the layers. Structure solutions in a P-1 triclinic cell and a larger monoclinic cell in P21/c are discussed and compared to a computer generated model. The reasons for the stacking faults may be due to that there are two positions available for each layer that results in similar connectivity to the next layer in addition to the relatively wide channels in between the layers that reduce the Van der Waals interactions in between them.

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