Materials Data on CsTiCl3 by Materials Project

Abstract

CsTiCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent TiCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent TiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.67 Å) and six longer (3.83 Å) Cs–Cl bond lengths. Ti2+ is bonded to six equivalent Cl1- atoms to form TiCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ti2+ atoms.