Materials Data on CsErTa6Cl18 by Materials Project

Abstract

CsErTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.90 Å) and six longer (3.92 Å) Cs–Cl bond lengths. Er is bonded to six equivalent Cl atoms to form ErCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Er–Cl bond lengths are 2.66 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one ErCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–Cl bond distances ranging from 2.46–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs, one Er, and one Ta atom.