The material structure described by Ca2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ca(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 19-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O6 pentagonal pyramids, edges with four equivalent Ti(2)O6 octahedra, and edges with two equivalent Ca(1)O6 pentagonal pyramids. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent Ca(1)O6 pentagonal pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ca(1)O6 pentagonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ti(1), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted edge and corner-sharing OCa2Ti2 trigonal pyramids. is represented by the CIF card [CIF]
data_Ca2Ti3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.352
_cell_length_c   5.062
_cell_angle_alpha   72.101
_cell_angle_beta   72.101
_cell_angle_gamma   57.190
_symmetry_Int_Tables_number   1
_cell_volume   160.771
_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  0.725  0.725  0.338  1.0
  Ca  Ca1  1  0.275  0.275  0.662  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.734  0.266  0.000  1.0
  Ti  Ti4  1  0.266  0.734  0.000  1.0
  O  O5  1  0.396  0.396  0.952  1.0
  O  O6  1  0.604  0.604  0.048  1.0
  O  O7  1  0.901  0.901  0.905  1.0
  O  O8  1  0.099  0.099  0.095  1.0
  O  O9  1  0.324  0.884  0.607  1.0
  O  O10  1  0.884  0.324  0.607  1.0
  O  O11  1  0.116  0.676  0.393  1.0
  O  O12  1  0.676  0.116  0.393  1.0
[/CIF]
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The material structure described by Ca2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ca(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 19-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O6 pentagonal pyramids, edges with four equivalent Ti(2)O6 octahedra, and edges with two equivalent Ca(1)O6 pentagonal pyramids. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent Ca(1)O6 pentagonal pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ca(1)O6 pentagonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ti(1), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted edge and corner-sharing OCa2Ti2 trigonal pyramids. is represented by the CIF card [CIF]
data_Ca2Ti3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.352
_cell_length_c   5.062
_cell_angle_alpha   72.101
_cell_angle_beta   72.101
_cell_angle_gamma   57.190
_symmetry_Int_Tables_number   1
_cell_volume   160.771
_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  0.725  0.725  0.338  1.0
  Ca  Ca1  1  0.275  0.275  0.662  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.734  0.266  0.000  1.0
  Ti  Ti4  1  0.266  0.734  0.000  1.0
  O  O5  1  0.396  0.396  0.952  1.0
  O  O6  1  0.604  0.604  0.048  1.0
  O  O7  1  0.901  0.901  0.905  1.0
  O  O8  1  0.099  0.099  0.095  1.0
  O  O9  1  0.324  0.884  0.607  1.0
  O  O10  1  0.884  0.324  0.607  1.0
  O  O11  1  0.116  0.676  0.393  1.0
  O  O12  1  0.676  0.116  0.393  1.0
[/CIF]
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