Materials Data on CsTiCoOF5 by Materials Project

Abstract

CsTiCoOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. 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 and corners with four equivalent CoF6 octahedra. 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. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra and corners with four equivalent TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.01 Å) and four longer (2.08 Å) Co–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 Co2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Co2+ atoms.