The compound described by CaTi2O5 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Ti(1) atoms to form corner-sharing OCa2Ti2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_CaTi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.815
_cell_length_b   5.869
_cell_length_c   11.506
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.969
_symmetry_Int_Tables_number   1
_cell_volume   243.645
_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
  Ca  Ca0  1  0.902  0.803  0.750  1.0
  Ca  Ca1  1  0.098  0.197  0.250  1.0
  Ti  Ti2  1  0.205  0.410  0.597  1.0
  Ti  Ti3  1  0.795  0.590  0.403  1.0
  Ti  Ti4  1  0.795  0.590  0.097  1.0
  Ti  Ti5  1  0.205  0.410  0.903  1.0
  O  O6  1  0.715  0.429  0.250  1.0
  O  O7  1  0.285  0.571  0.750  1.0
  O  O8  1  0.241  0.482  0.076  1.0
  O  O9  1  0.759  0.518  0.924  1.0
  O  O10  1  0.759  0.518  0.576  1.0
  O  O11  1  0.241  0.482  0.424  1.0
  O  O12  1  0.054  0.109  0.621  1.0
  O  O13  1  0.946  0.891  0.379  1.0
  O  O14  1  0.054  0.109  0.879  1.0
  O  O15  1  0.946  0.891  0.121  1.0
[/CIF]
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The compound described by CaTi2O5 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Ti(1) atoms to form corner-sharing OCa2Ti2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_CaTi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.815
_cell_length_b   5.869
_cell_length_c   11.506
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.969
_symmetry_Int_Tables_number   1
_cell_volume   243.645
_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
  Ca  Ca0  1  0.902  0.803  0.750  1.0
  Ca  Ca1  1  0.098  0.197  0.250  1.0
  Ti  Ti2  1  0.205  0.410  0.597  1.0
  Ti  Ti3  1  0.795  0.590  0.403  1.0
  Ti  Ti4  1  0.795  0.590  0.097  1.0
  Ti  Ti5  1  0.205  0.410  0.903  1.0
  O  O6  1  0.715  0.429  0.250  1.0
  O  O7  1  0.285  0.571  0.750  1.0
  O  O8  1  0.241  0.482  0.076  1.0
  O  O9  1  0.759  0.518  0.924  1.0
  O  O10  1  0.759  0.518  0.576  1.0
  O  O11  1  0.241  0.482  0.424  1.0
  O  O12  1  0.054  0.109  0.621  1.0
  O  O13  1  0.946  0.891  0.379  1.0
  O  O14  1  0.054  0.109  0.879  1.0
  O  O15  1  0.946  0.891  0.121  1.0
[/CIF]
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