Materials Data on RbTiCl3 by Materials Project

Abstract

RbTiCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent TiCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent TiCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.55 Å) and six longer (3.71 Å) Rb–Cl bond lengths. Ti2+ is bonded to six equivalent Cl1- atoms to form TiCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 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 Rb1+ and two equivalent Ti2+ atoms.