The material structure described by CaTiSiO5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_CaTiSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   5.509
_cell_length_c   7.142
_cell_angle_alpha   104.317
_cell_angle_beta   104.317
_cell_angle_gamma   105.552
_symmetry_Int_Tables_number   1
_cell_volume   190.555
_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  0.828  0.672  0.250  1.0
  Ca  Ca1  1  0.172  0.328  0.750  1.0
  O  O2  1  0.386  0.313  0.116  1.0
  O  O3  1  0.187  0.114  0.384  1.0
  O  O4  1  0.614  0.687  0.884  1.0
  O  O5  1  0.813  0.886  0.616  1.0
  O  O6  1  0.751  0.377  0.592  1.0
  O  O7  1  0.123  0.749  0.908  1.0
  O  O8  1  0.249  0.623  0.408  1.0
  O  O9  1  0.877  0.251  0.092  1.0
  O  O10  1  0.431  0.069  0.750  1.0
  O  O11  1  0.569  0.931  0.250  1.0
  Si  Si12  1  0.180  0.320  0.250  1.0
  Si  Si13  1  0.820  0.680  0.750  1.0
  Ti  Ti14  1  0.500  1.000  0.500  1.0
  Ti  Ti15  1  0.500  1.000  0.000  1.0
[/CIF]
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The material structure described by CaTiSiO5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_CaTiSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   5.509
_cell_length_c   7.142
_cell_angle_alpha   104.317
_cell_angle_beta   104.317
_cell_angle_gamma   105.552
_symmetry_Int_Tables_number   1
_cell_volume   190.555
_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  0.828  0.672  0.250  1.0
  Ca  Ca1  1  0.172  0.328  0.750  1.0
  O  O2  1  0.386  0.313  0.116  1.0
  O  O3  1  0.187  0.114  0.384  1.0
  O  O4  1  0.614  0.687  0.884  1.0
  O  O5  1  0.813  0.886  0.616  1.0
  O  O6  1  0.751  0.377  0.592  1.0
  O  O7  1  0.123  0.749  0.908  1.0
  O  O8  1  0.249  0.623  0.408  1.0
  O  O9  1  0.877  0.251  0.092  1.0
  O  O10  1  0.431  0.069  0.750  1.0
  O  O11  1  0.569  0.931  0.250  1.0
  Si  Si12  1  0.180  0.320  0.250  1.0
  Si  Si13  1  0.820  0.680  0.750  1.0
  Ti  Ti14  1  0.500  1.000  0.500  1.0
  Ti  Ti15  1  0.500  1.000  0.000  1.0
[/CIF]
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