Materials Data on TmHO2 by Materials Project

Abstract

TmOOH crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tm3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OTm3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom.