Materials Data on CsTa6PbCl18 by Materials Project

Abstract

CsPbTa6Cl18 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 (3.69 Å) and six longer (4.03 Å) Cs–Cl bond lengths. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one PbCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.62 Å. Pb is bonded to six equivalent Cl atoms to form PbCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Pb–Cl bond lengths are 2.97 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Cs, one Ta, and one Pb atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.