The material described by CsTiNb(O2F)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted CsO5F octahedra that share corners with six equivalent Ti(1)O3F3 octahedra and corners with six equivalent Nb(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 67-70°. In the second Cs site, Cs(2) is bonded to one O(3), two equivalent O(5), one F(3), and two equivalent F(2) atoms to form distorted CsO3F3 octahedra that share corners with six equivalent Ti(1)O3F3 octahedra and corners with six equivalent Nb(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 68-77°. Ti(1) is bonded to one O(1), one O(2), one O(5), one F(1), one F(2), and one F(3) atom to form TiO3F3 octahedra that share corners with two equivalent Ti(1)O3F3 octahedra, corners with three equivalent Cs(2)O3F3 octahedra, corners with three equivalent Cs(1)O5F octahedra, and corners with four equivalent Nb(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 28-76°. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form NbO5F octahedra that share corners with two equivalent Nb(1)O5F octahedra, corners with three equivalent Cs(2)O3F3 octahedra, corners with three equivalent Cs(1)O5F octahedra, and corners with four equivalent Ti(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 28-77°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(2) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cs(2), one Ti(1), and one Nb(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ti(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cs(2), one Ti(1), and one Nb(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Cs(2) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CsTiNb(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.390
_cell_length_b   7.390
_cell_length_c   7.463
_cell_angle_alpha   61.053
_cell_angle_beta   61.053
_cell_angle_gamma   90.506
_symmetry_Int_Tables_number   1
_cell_volume   295.960
_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  0.871  0.129  0.500  1.0
  Cs  Cs1  1  0.128  0.872  0.000  1.0
  Ti  Ti2  1  0.009  0.495  0.738  1.0
  Ti  Ti3  1  0.505  0.991  0.262  1.0
  Nb  Nb4  1  0.505  0.521  0.734  1.0
  Nb  Nb5  1  0.479  0.495  0.266  1.0
  O  O6  1  0.176  0.431  0.509  1.0
  O  O7  1  0.190  0.445  0.858  1.0
  O  O8  1  0.555  0.810  0.142  1.0
  O  O9  1  0.437  0.563  0.000  1.0
  O  O10  1  0.566  0.434  0.500  1.0
  O  O11  1  0.569  0.824  0.491  1.0
  O  O12  1  0.450  0.194  0.349  1.0
  O  O13  1  0.806  0.550  0.651  1.0
  F  F14  1  0.183  0.817  0.500  1.0
  F  F15  1  0.428  0.174  0.006  1.0
  F  F16  1  0.826  0.572  0.994  1.0
  F  F17  1  0.817  0.183  0.000  1.0
[/CIF]
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The material described by CsTiNb(O2F)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted CsO5F octahedra that share corners with six equivalent Ti(1)O3F3 octahedra and corners with six equivalent Nb(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 67-70°. In the second Cs site, Cs(2) is bonded to one O(3), two equivalent O(5), one F(3), and two equivalent F(2) atoms to form distorted CsO3F3 octahedra that share corners with six equivalent Ti(1)O3F3 octahedra and corners with six equivalent Nb(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 68-77°. Ti(1) is bonded to one O(1), one O(2), one O(5), one F(1), one F(2), and one F(3) atom to form TiO3F3 octahedra that share corners with two equivalent Ti(1)O3F3 octahedra, corners with three equivalent Cs(2)O3F3 octahedra, corners with three equivalent Cs(1)O5F octahedra, and corners with four equivalent Nb(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 28-76°. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form NbO5F octahedra that share corners with two equivalent Nb(1)O5F octahedra, corners with three equivalent Cs(2)O3F3 octahedra, corners with three equivalent Cs(1)O5F octahedra, and corners with four equivalent Ti(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 28-77°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(2) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cs(2), one Ti(1), and one Nb(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ti(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cs(2), one Ti(1), and one Nb(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Cs(2) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CsTiNb(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.390
_cell_length_b   7.390
_cell_length_c   7.463
_cell_angle_alpha   61.053
_cell_angle_beta   61.053
_cell_angle_gamma   90.506
_symmetry_Int_Tables_number   1
_cell_volume   295.960
_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  0.871  0.129  0.500  1.0
  Cs  Cs1  1  0.128  0.872  0.000  1.0
  Ti  Ti2  1  0.009  0.495  0.738  1.0
  Ti  Ti3  1  0.505  0.991  0.262  1.0
  Nb  Nb4  1  0.505  0.521  0.734  1.0
  Nb  Nb5  1  0.479  0.495  0.266  1.0
  O  O6  1  0.176  0.431  0.509  1.0
  O  O7  1  0.190  0.445  0.858  1.0
  O  O8  1  0.555  0.810  0.142  1.0
  O  O9  1  0.437  0.563  0.000  1.0
  O  O10  1  0.566  0.434  0.500  1.0
  O  O11  1  0.569  0.824  0.491  1.0
  O  O12  1  0.450  0.194  0.349  1.0
  O  O13  1  0.806  0.550  0.651  1.0
  F  F14  1  0.183  0.817  0.500  1.0
  F  F15  1  0.428  0.174  0.006  1.0
  F  F16  1  0.826  0.572  0.994  1.0
  F  F17  1  0.817  0.183  0.000  1.0
[/CIF]
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