The material described by Cs3TiF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F6 octahedra, and faces with four equivalent Ti(1)F6 octahedra. In the second Cs site, Cs(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CsF6 octahedra that share corners with six equivalent Ti(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Ti(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TiF6 octahedra that share corners with six equivalent Cs(2)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(2), four equivalent Cs(1), and one Ti(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(2), four equivalent Cs(1), and one Ti(1) atom. is represented by the CIF card [CIF]
data_Cs3TiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.745
_cell_length_b   6.745
_cell_length_c   6.721
_cell_angle_alpha   60.120
_cell_angle_beta   60.120
_cell_angle_gamma   59.760
_symmetry_Int_Tables_number   1
_cell_volume   216.213
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Cs  Cs2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.793  0.207  0.207  1.0
  F  F5  1  0.209  0.209  0.791  1.0
  F  F6  1  0.207  0.793  0.793  1.0
  F  F7  1  0.207  0.793  0.207  1.0
  F  F8  1  0.793  0.207  0.793  1.0
  F  F9  1  0.791  0.791  0.209  1.0
[/CIF]
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The material described by Cs3TiF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F6 octahedra, and faces with four equivalent Ti(1)F6 octahedra. In the second Cs site, Cs(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CsF6 octahedra that share corners with six equivalent Ti(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Ti(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TiF6 octahedra that share corners with six equivalent Cs(2)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(2), four equivalent Cs(1), and one Ti(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(2), four equivalent Cs(1), and one Ti(1) atom. is represented by the CIF card [CIF]
data_Cs3TiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.745
_cell_length_b   6.745
_cell_length_c   6.721
_cell_angle_alpha   60.120
_cell_angle_beta   60.120
_cell_angle_gamma   59.760
_symmetry_Int_Tables_number   1
_cell_volume   216.213
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Cs  Cs2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.793  0.207  0.207  1.0
  F  F5  1  0.209  0.209  0.791  1.0
  F  F6  1  0.207  0.793  0.793  1.0
  F  F7  1  0.207  0.793  0.207  1.0
  F  F8  1  0.793  0.207  0.793  1.0
  F  F9  1  0.791  0.791  0.209  1.0
[/CIF]
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