Materials Data on CsTiZnOF5 by Materials Project

Abstract

CsTiZnOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to five F1- atoms to form distorted CsF5 square pyramids that share corners with four equivalent TiO2F4 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are four shorter (3.15 Å) and one longer (3.29 Å) Cs–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra, corners with four equivalent ZnF6 octahedra, and corners with four equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 26–45°. Both Ti–O bond lengths are 1.87 Å. All Ti–F bond lengths are 1.96 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent TiO2F4 octahedra, and corners with six equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.01 Å) and four longer (2.09 Å) Zn–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zn2+ atoms.