Materials Data on CsTiBr3 by Materials Project

Abstract

CsTiBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent TiBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent TiBr6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.92 Å) and six longer (3.97 Å) Cs–Br bond lengths. Ti2+ is bonded to six equivalent Br1- atoms to form TiBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent TiBr6 octahedra. All Ti–Br bond lengths are 2.70 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ti2+ atoms.