The material described by 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTiCoOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.305
_cell_length_b   7.482
_cell_length_c   7.482
_cell_angle_alpha   60.033
_cell_angle_beta   60.799
_cell_angle_gamma   60.790
_symmetry_Int_Tables_number   1
_cell_volume   292.635
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Co  Co0  1  1.000  1.000  0.000  1.0
  Co  Co1  1  0.000  0.500  0.500  1.0
  Cs  Cs2  1  0.621  0.629  0.129  1.0
  Cs  Cs3  1  0.379  0.371  0.871  1.0
  F  F4  1  0.929  0.322  0.822  1.0
  F  F5  1  0.071  0.678  0.178  1.0
  F  F6  1  0.334  0.939  0.812  1.0
  F  F7  1  0.914  0.939  0.812  1.0
  F  F8  1  0.334  0.312  0.439  1.0
  F  F9  1  0.086  0.688  0.561  1.0
  F  F10  1  0.914  0.312  0.439  1.0
  F  F11  1  0.666  0.688  0.561  1.0
  F  F12  1  0.086  0.061  0.188  1.0
  F  F13  1  0.666  0.061  0.188  1.0
  O  O14  1  0.711  0.039  0.539  1.0
  O  O15  1  0.289  0.961  0.461  1.0
  Ti  Ti16  1  0.500  1.000  0.500  1.0
  Ti  Ti17  1  0.000  1.000  0.500  1.0
[/CIF]
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The material described by 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTiCoOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.305
_cell_length_b   7.482
_cell_length_c   7.482
_cell_angle_alpha   60.033
_cell_angle_beta   60.799
_cell_angle_gamma   60.790
_symmetry_Int_Tables_number   1
_cell_volume   292.635
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Co  Co0  1  1.000  1.000  0.000  1.0
  Co  Co1  1  0.000  0.500  0.500  1.0
  Cs  Cs2  1  0.621  0.629  0.129  1.0
  Cs  Cs3  1  0.379  0.371  0.871  1.0
  F  F4  1  0.929  0.322  0.822  1.0
  F  F5  1  0.071  0.678  0.178  1.0
  F  F6  1  0.334  0.939  0.812  1.0
  F  F7  1  0.914  0.939  0.812  1.0
  F  F8  1  0.334  0.312  0.439  1.0
  F  F9  1  0.086  0.688  0.561  1.0
  F  F10  1  0.914  0.312  0.439  1.0
  F  F11  1  0.666  0.688  0.561  1.0
  F  F12  1  0.086  0.061  0.188  1.0
  F  F13  1  0.666  0.061  0.188  1.0
  O  O14  1  0.711  0.039  0.539  1.0
  O  O15  1  0.289  0.961  0.461  1.0
  Ti  Ti16  1  0.500  1.000  0.500  1.0
  Ti  Ti17  1  0.000  1.000  0.500  1.0
[/CIF]
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