Figure 1: Solvated OH− in the narrow slit pore system N.

The mackinawite Fe and S atoms are shown as large brown and yellow spheres, whereas O and H atoms are represented in terms of red and white balls-and-sticks, respectively. The OH− defect is in its hypercoordinated resting state and assumes the preferred perpendicular orientation of its O–H axis with respect to the mineral surface as highlighted using large green spheres for O* and H′; the four H bonds accepted by O* are distinguished using yellow spheres and the Õ atom is marked by a violet sphere; see Fig. 4f for atom labelling.