BaTiOF4 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), one F(3), three equivalent F(1), and four equivalent F(2) atoms. Ti(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Ti(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Ti(1) atom.
BaTiOF4 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), one F(3), three equivalent F(1), and four equivalent F(2) atoms. Both Ba(1)-O(1) bond lengths are 3.05 Å. The Ba(1)-F(3) bond length is 2.71 Å. There are two shorter (2.92 Å) and one longer (3.13 Å) Ba(1)-F(1) bond length. There are two shorter (2.72 Å) and two longer (2.79 Å) Ba(1)-F(2) bond lengths. Ti(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ti(1)-O(1) bond lengths are 1.87 Å. The Ti(1)-F(1) bond length is 1.95 Å. The Ti(1)-F(3) bond length is 1.88 Å. Both Ti(1)-F(2) bond lengths are 2.00 Å. O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Ti(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Ti(1) atom.