Materials Data on TmSeClO3 by Materials Project

Abstract

TmSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TmCl2O5 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.18–2.34 Å. There are one shorter (2.71 Å) and one longer (2.75 Å) Tm–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tm3+ atoms.