Materials Data on AlHO2 by Materials Project

Abstract

AlOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.73–2.25 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the second O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom.