Geoscience material structures prediction via CALYPSO methodology
Hermann Andreas †
High-pressure crystal structures of AlOOH. (a) δ-AlOOH, (b) pyrite-type AlOOH-Pa3¯, (c) AlOOH-P21/c. Al (O,H) atoms are blue (red, pink) spheres, respectively. Al polyhedra and O–H–O hydrogen bonds are shown.