Materials Data on HoHO2 by Materials Project

Abstract

HoOOH crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ho–O bond distances ranging from 2.21–2.39 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ho3+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Ho3+ and one H1+ atom to form distorted corner-sharing OHo3H tetrahedra.