The material described by CaTi4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form edge-sharing TiO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.639
_cell_length_b   6.639
_cell_length_c   6.639
_cell_angle_alpha   53.145
_cell_angle_beta   53.145
_cell_angle_gamma   53.145
_symmetry_Int_Tables_number   1
_cell_volume   173.683
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.277  0.765  0.765  1.0
  O  O6  1  0.235  0.235  0.723  1.0
  O  O7  1  0.723  0.235  0.235  1.0
  O  O8  1  0.235  0.723  0.235  1.0
  O  O9  1  0.275  0.275  0.275  1.0
  O  O10  1  0.725  0.725  0.725  1.0
  O  O11  1  0.765  0.277  0.765  1.0
  O  O12  1  0.765  0.765  0.277  1.0
[/CIF]
.
The material described by CaTi4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form edge-sharing TiO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.639
_cell_length_b   6.639
_cell_length_c   6.639
_cell_angle_alpha   53.145
_cell_angle_beta   53.145
_cell_angle_gamma   53.145
_symmetry_Int_Tables_number   1
_cell_volume   173.683
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.277  0.765  0.765  1.0
  O  O6  1  0.235  0.235  0.723  1.0
  O  O7  1  0.723  0.235  0.235  1.0
  O  O8  1  0.235  0.723  0.235  1.0
  O  O9  1  0.275  0.275  0.275  1.0
  O  O10  1  0.725  0.725  0.725  1.0
  O  O11  1  0.765  0.277  0.765  1.0
  O  O12  1  0.765  0.765  0.277  1.0
[/CIF]
.