Materials Data on CsTiI3 by Materials Project

Abstract

CsTiI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent TiI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent TiI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (4.17 Å) and six longer (4.31 Å) Cs–I bond lengths. Ti2+ is bonded to six equivalent I1- atoms to form TiI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent TiI6 octahedra. All Ti–I bond lengths are 2.88 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ti2+ atoms.