Materials Data on CsTiNiOF5 by Materials Project

Abstract

CsTiNiOF5 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 (3.13 Å) and one longer (3.20 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 NiF6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. Both Ti–O bond lengths are 1.87 Å. All Ti–F bond lengths are 1.95 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–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 Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms.