Single-crystal X-ray structure refinements of the layer zinc-manganese oxide mineral chalcophanite, using crystals from Bisbee, Arizona, and Sterling Hill, New Jersey, yielded unit-cell parameters a = 7.533(3) Å, c = 20.794(7) Å (Bisbee) and a = 7.541(3) Å, c = 20.824(8) Å (New Jersey) and converged to residuals of R = 0.043 and R = 0.041, respectively, in space group R3. The structures are similar to one previously reported as triclinic but with significant differences in atom positions and bond lengths. Modeling of the orientation of the water molecule using structure-energy calculations has delineated the hydrogen-bonding scheme in chalcophanite. Probable hydrogen bonds occur between water molecules and between the water oxygen atom and two oxygen atoms in the octahedral sheets, contributing to the binding force between layers.

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