The material structure described by Ca2Ti2O5 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Ti(1) atoms to form distorted OCa4Ti2 octahedra that share corners with eight equivalent O(3)Ca4Ti2 octahedra, corners with eight equivalent O(2)Ca2Ti2 tetrahedra, edges with two equivalent O(1)Ca4Ti2 octahedra, edges with two equivalent O(2)Ca2Ti2 tetrahedra, and faces with four equivalent O(3)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 62-64°. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Ti(1) atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent O(1)Ca4Ti2 octahedra, corners with four equivalent O(3)Ca4Ti2 octahedra, corners with four equivalent O(2)Ca2Ti2 tetrahedra,  an edgeedge with one O(1)Ca4Ti2 octahedra, and edges with four equivalent O(3)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 8-76°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Ti(1) atoms to form distorted OCa4Ti2 octahedra that share corners with four equivalent O(1)Ca4Ti2 octahedra, corners with six equivalent O(3)Ca4Ti2 octahedra, corners with four equivalent O(2)Ca2Ti2 tetrahedra, edges with four equivalent O(3)Ca4Ti2 octahedra, edges with four equivalent O(2)Ca2Ti2 tetrahedra, and faces with two equivalent O(1)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 2-64°. is represented by the CIF file [CIF]
data_Ca2Ti2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   5.351
_cell_length_c   10.577
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.178
_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  0.000  0.734  0.383  1.0
  Ca  Ca1  1  0.000  0.266  0.617  1.0
  Ca  Ca2  1  0.000  0.234  0.117  1.0
  Ca  Ca3  1  0.000  0.766  0.883  1.0
  Ti  Ti4  1  0.500  0.724  0.128  1.0
  Ti  Ti5  1  0.500  0.276  0.872  1.0
  Ti  Ti6  1  0.500  0.776  0.628  1.0
  Ti  Ti7  1  0.500  0.224  0.372  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.500  0.606  0.788  1.0
  O  O10  1  0.500  0.106  0.712  1.0
  O  O11  1  0.500  0.894  0.288  1.0
  O  O12  1  0.000  0.796  0.612  1.0
  O  O13  1  0.000  0.204  0.388  1.0
  O  O14  1  0.500  0.394  0.212  1.0
  O  O15  1  0.000  0.704  0.112  1.0
  O  O16  1  0.500  0.500  0.500  1.0
  O  O17  1  0.000  0.296  0.888  1.0
[/CIF]
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The material structure described by Ca2Ti2O5 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Ti(1) atoms to form distorted OCa4Ti2 octahedra that share corners with eight equivalent O(3)Ca4Ti2 octahedra, corners with eight equivalent O(2)Ca2Ti2 tetrahedra, edges with two equivalent O(1)Ca4Ti2 octahedra, edges with two equivalent O(2)Ca2Ti2 tetrahedra, and faces with four equivalent O(3)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 62-64°. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Ti(1) atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent O(1)Ca4Ti2 octahedra, corners with four equivalent O(3)Ca4Ti2 octahedra, corners with four equivalent O(2)Ca2Ti2 tetrahedra,  an edgeedge with one O(1)Ca4Ti2 octahedra, and edges with four equivalent O(3)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 8-76°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Ti(1) atoms to form distorted OCa4Ti2 octahedra that share corners with four equivalent O(1)Ca4Ti2 octahedra, corners with six equivalent O(3)Ca4Ti2 octahedra, corners with four equivalent O(2)Ca2Ti2 tetrahedra, edges with four equivalent O(3)Ca4Ti2 octahedra, edges with four equivalent O(2)Ca2Ti2 tetrahedra, and faces with two equivalent O(1)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 2-64°. is represented by the CIF file [CIF]
data_Ca2Ti2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   5.351
_cell_length_c   10.577
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.178
_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  0.000  0.734  0.383  1.0
  Ca  Ca1  1  0.000  0.266  0.617  1.0
  Ca  Ca2  1  0.000  0.234  0.117  1.0
  Ca  Ca3  1  0.000  0.766  0.883  1.0
  Ti  Ti4  1  0.500  0.724  0.128  1.0
  Ti  Ti5  1  0.500  0.276  0.872  1.0
  Ti  Ti6  1  0.500  0.776  0.628  1.0
  Ti  Ti7  1  0.500  0.224  0.372  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.500  0.606  0.788  1.0
  O  O10  1  0.500  0.106  0.712  1.0
  O  O11  1  0.500  0.894  0.288  1.0
  O  O12  1  0.000  0.796  0.612  1.0
  O  O13  1  0.000  0.204  0.388  1.0
  O  O14  1  0.500  0.394  0.212  1.0
  O  O15  1  0.000  0.704  0.112  1.0
  O  O16  1  0.500  0.500  0.500  1.0
  O  O17  1  0.000  0.296  0.888  1.0
[/CIF]
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