The material structure described by CsTi6O12 crystallizes in the tetragonal I4/m space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Cs(1), one Ti(1), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Ti(1), and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.534
_cell_length_b   8.534
_cell_length_c   8.534
_cell_angle_alpha   105.777
_cell_angle_beta   105.776
_cell_angle_gamma   117.144
_symmetry_Int_Tables_number   1
_cell_volume   471.970
_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  0.707  0.707  0.000  1.0
  Cs  Cs1  1  0.293  0.293  0.000  1.0
  Ti  Ti2  1  0.666  0.846  0.512  1.0
  Ti  Ti3  1  0.817  0.328  0.815  1.0
  Ti  Ti4  1  0.487  0.998  0.815  1.0
  Ti  Ti5  1  0.513  0.002  0.185  1.0
  Ti  Ti6  1  0.672  0.487  0.489  1.0
  Ti  Ti7  1  0.334  0.154  0.488  1.0
  Ti  Ti8  1  0.328  0.513  0.511  1.0
  Ti  Ti9  1  0.998  0.183  0.511  1.0
  Ti  Ti10  1  0.154  0.666  0.820  1.0
  Ti  Ti11  1  0.183  0.672  0.185  1.0
  Ti  Ti12  1  0.846  0.334  0.180  1.0
  Ti  Ti13  1  0.002  0.817  0.489  1.0
  O  O14  1  0.665  0.037  0.702  1.0
  O  O15  1  0.324  0.955  0.949  1.0
  O  O16  1  0.656  0.293  0.949  1.0
  O  O17  1  0.705  1.000  0.369  1.0
  O  O18  1  0.630  0.335  0.631  1.0
  O  O19  1  0.295  0.000  0.631  1.0
  O  O20  1  0.676  0.045  0.051  1.0
  O  O21  1  0.665  0.295  0.295  1.0
  O  O22  1  0.335  0.963  0.298  1.0
  O  O23  1  0.625  0.676  0.631  1.0
  O  O24  1  0.293  0.344  0.637  1.0
  O  O25  1  0.955  0.005  0.631  1.0
  O  O26  1  0.375  0.324  0.369  1.0
  O  O27  1  0.045  0.995  0.369  1.0
  O  O28  1  0.707  0.656  0.363  1.0
  O  O29  1  0.335  0.705  0.705  1.0
  O  O30  1  0.000  0.370  0.705  1.0
  O  O31  1  0.995  0.625  0.949  1.0
  O  O32  1  0.370  0.665  0.369  1.0
  O  O33  1  0.037  0.335  0.372  1.0
  O  O34  1  0.963  0.665  0.628  1.0
  O  O35  1  0.344  0.707  0.051  1.0
  O  O36  1  0.005  0.375  0.051  1.0
  O  O37  1  1.000  0.630  0.295  1.0
[/CIF]
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The material structure described by CsTi6O12 crystallizes in the tetragonal I4/m space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Cs(1), one Ti(1), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Ti(1), and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.534
_cell_length_b   8.534
_cell_length_c   8.534
_cell_angle_alpha   105.777
_cell_angle_beta   105.776
_cell_angle_gamma   117.144
_symmetry_Int_Tables_number   1
_cell_volume   471.970
_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  0.707  0.707  0.000  1.0
  Cs  Cs1  1  0.293  0.293  0.000  1.0
  Ti  Ti2  1  0.666  0.846  0.512  1.0
  Ti  Ti3  1  0.817  0.328  0.815  1.0
  Ti  Ti4  1  0.487  0.998  0.815  1.0
  Ti  Ti5  1  0.513  0.002  0.185  1.0
  Ti  Ti6  1  0.672  0.487  0.489  1.0
  Ti  Ti7  1  0.334  0.154  0.488  1.0
  Ti  Ti8  1  0.328  0.513  0.511  1.0
  Ti  Ti9  1  0.998  0.183  0.511  1.0
  Ti  Ti10  1  0.154  0.666  0.820  1.0
  Ti  Ti11  1  0.183  0.672  0.185  1.0
  Ti  Ti12  1  0.846  0.334  0.180  1.0
  Ti  Ti13  1  0.002  0.817  0.489  1.0
  O  O14  1  0.665  0.037  0.702  1.0
  O  O15  1  0.324  0.955  0.949  1.0
  O  O16  1  0.656  0.293  0.949  1.0
  O  O17  1  0.705  1.000  0.369  1.0
  O  O18  1  0.630  0.335  0.631  1.0
  O  O19  1  0.295  0.000  0.631  1.0
  O  O20  1  0.676  0.045  0.051  1.0
  O  O21  1  0.665  0.295  0.295  1.0
  O  O22  1  0.335  0.963  0.298  1.0
  O  O23  1  0.625  0.676  0.631  1.0
  O  O24  1  0.293  0.344  0.637  1.0
  O  O25  1  0.955  0.005  0.631  1.0
  O  O26  1  0.375  0.324  0.369  1.0
  O  O27  1  0.045  0.995  0.369  1.0
  O  O28  1  0.707  0.656  0.363  1.0
  O  O29  1  0.335  0.705  0.705  1.0
  O  O30  1  0.000  0.370  0.705  1.0
  O  O31  1  0.995  0.625  0.949  1.0
  O  O32  1  0.370  0.665  0.369  1.0
  O  O33  1  0.037  0.335  0.372  1.0
  O  O34  1  0.963  0.665  0.628  1.0
  O  O35  1  0.344  0.707  0.051  1.0
  O  O36  1  0.005  0.375  0.051  1.0
  O  O37  1  1.000  0.630  0.295  1.0
[/CIF]
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