Materials Data on Cs2TmCl5O by Materials Project

Abstract

Cs2TmOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–4.13 Å. Tm is bonded in a distorted octahedral geometry to one O and five Cl atoms. The Tm–O bond length is 2.24 Å. There are a spread of Tm–Cl bond distances ranging from 2.57–2.73 Å. O is bonded in a single-bond geometry to one Tm and one Cl atom. The O–Cl bond length is 2.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tm atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to four equivalent Cs, one Tm, and one O atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one Tm atom. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tm atom.