CsTiCoOF5 crystallizes in the orthorhombic Pmna space group. Cs(1) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra, corners with two equivalent Co(1)F6 octahedra, and corners with two equivalent Co(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CoF6 octahedra that share corners with two equivalent Co(2)F6 octahedra and corners with four equivalent Ti(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Co site, Co(2) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)F6 octahedra and corners with four equivalent Ti(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. O(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Co(1) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Co(2) atom.
CsTiCoOF5 crystallizes in the orthorhombic Pmna space group. Cs(1) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. The Cs(1)-F(1) bond length is 3.29 Å. Both Cs(1)-F(2) bond lengths are 3.17 Å. Both Cs(1)-F(3) bond lengths are 3.15 Å. Ti(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra, corners with two equivalent Co(1)F6 octahedra, and corners with two equivalent Co(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. Both Ti(1)-O(1) bond lengths are 1.87 Å. Both Ti(1)-F(2) bond lengths are 1.96 Å. Both Ti(1)-F(3) bond lengths are 1.96 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CoF6 octahedra that share corners with two equivalent Co(2)F6 octahedra and corners with four equivalent Ti(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 44°. Both Co(1)-F(1) bond lengths are 2.02 Å. All Co(1)-F(2) bond lengths are 2.08 Å. In the second Co site, Co(2) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)F6 octahedra and corners with four equivalent Ti(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. Both Co(2)-F(1) bond lengths are 2.02 Å. All Co(2)-F(3) bond lengths are 2.09 Å. O(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Co(1) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Co(2) atom.