CsTiCuOF5 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded in a 5-coordinate geometry to one F(2) and four equivalent F(1) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Ti(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. O(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms.
CsTiCuOF5 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded in a 5-coordinate geometry to one F(2) and four equivalent F(1) atoms. The Cs(1)-F(2) bond length is 3.37 Å. All Cs(1)-F(1) bond lengths are 3.10 Å. Ti(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. Both Ti(1)-O(1) bond lengths are 1.88 Å. All Ti(1)-F(1) bond lengths are 1.95 Å. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Ti(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. Both Cu(1)-F(2) bond lengths are 1.95 Å. All Cu(1)-F(1) bond lengths are 2.08 Å. O(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms.