Materials Data on Cs2TmCl4 by Materials Project

Abstract

Cs2TmCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm 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 3.54–3.77 Å. Tm is bonded to six Cl atoms to form corner-sharing TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.66 Å) and two longer (2.69 Å) Tm–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tm atoms to form a mixture of distorted face, edge, and corner-sharing ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl site, Cl is bonded to five equivalent Cs and one Tm atom to form distorted ClCs5Tm octahedra that share corners with seventeen ClCs4Tm2 octahedra, edges with eight equivalent ClCs5Tm octahedra, and faces with four equivalent ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.