The compound described by CsTi2(OF)3 crystallizes in the orthorhombic F222 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Cs site, Cs(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form distorted CsO4F2 octahedra that share corners with twelve equivalent Ti(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 66-70°. Ti(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form TiO3F3 octahedra that share corners with three equivalent Cs(2)O4F2 octahedra and corners with six equivalent Ti(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-70°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(2) and two equivalent Ti(1) atoms. In the second F site, F(1) is bonded in a 2-coordinate geometry to one Cs(2) and two equivalent Ti(1) atoms. In the third F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ti(1) atoms. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CsTi2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.452
_cell_length_b   7.394
_cell_length_c   7.234
_cell_angle_alpha   61.240
_cell_angle_beta   60.441
_cell_angle_gamma   58.319
_symmetry_Int_Tables_number   1
_cell_volume   281.497
_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
  Cs  Cs0  1  0.500  0.500  0.500  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Ti  Ti2  1  0.386  0.878  0.855  1.0
  Ti  Ti3  1  0.878  0.386  0.881  1.0
  Ti  Ti4  1  0.855  0.881  0.386  1.0
  Ti  Ti5  1  0.881  0.855  0.878  1.0
  O  O6  1  0.927  0.927  0.573  1.0
  O  O7  1  0.573  0.573  0.927  1.0
  O  O8  1  0.939  0.561  0.939  1.0
  O  O9  1  0.561  0.939  0.561  1.0
  O  O10  1  0.830  0.830  0.170  1.0
  O  O11  1  0.170  0.170  0.830  1.0
  F  F12  1  0.552  0.948  0.948  1.0
  F  F13  1  0.948  0.552  0.552  1.0
  F  F14  1  0.806  0.194  0.806  1.0
  F  F15  1  0.194  0.806  0.194  1.0
  F  F16  1  0.200  0.800  0.800  1.0
  F  F17  1  0.800  0.200  0.200  1.0
[/CIF]
.
The compound described by CsTi2(OF)3 crystallizes in the orthorhombic F222 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Cs site, Cs(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form distorted CsO4F2 octahedra that share corners with twelve equivalent Ti(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 66-70°. Ti(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form TiO3F3 octahedra that share corners with three equivalent Cs(2)O4F2 octahedra and corners with six equivalent Ti(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-70°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(2) and two equivalent Ti(1) atoms. In the second F site, F(1) is bonded in a 2-coordinate geometry to one Cs(2) and two equivalent Ti(1) atoms. In the third F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ti(1) atoms. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CsTi2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.452
_cell_length_b   7.394
_cell_length_c   7.234
_cell_angle_alpha   61.240
_cell_angle_beta   60.441
_cell_angle_gamma   58.319
_symmetry_Int_Tables_number   1
_cell_volume   281.497
_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
  Cs  Cs0  1  0.500  0.500  0.500  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Ti  Ti2  1  0.386  0.878  0.855  1.0
  Ti  Ti3  1  0.878  0.386  0.881  1.0
  Ti  Ti4  1  0.855  0.881  0.386  1.0
  Ti  Ti5  1  0.881  0.855  0.878  1.0
  O  O6  1  0.927  0.927  0.573  1.0
  O  O7  1  0.573  0.573  0.927  1.0
  O  O8  1  0.939  0.561  0.939  1.0
  O  O9  1  0.561  0.939  0.561  1.0
  O  O10  1  0.830  0.830  0.170  1.0
  O  O11  1  0.170  0.170  0.830  1.0
  F  F12  1  0.552  0.948  0.948  1.0
  F  F13  1  0.948  0.552  0.552  1.0
  F  F14  1  0.806  0.194  0.806  1.0
  F  F15  1  0.194  0.806  0.194  1.0
  F  F16  1  0.200  0.800  0.800  1.0
  F  F17  1  0.800  0.200  0.200  1.0
[/CIF]
.