Materials Data on BaTiOF4 by Materials Project

Abstract

BaTiOF4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Ba–O bond lengths are 3.05 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.13 Å. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ti–O bond lengths are 1.87 Å. There are a spread of Ti–F bond distances ranging from 1.88–2.00 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ti4+ atom.