The crystal structure described by CaTiPO5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. Ti(1) 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 two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. There are three 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 P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_CaTiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.577
_cell_length_b   5.577
_cell_length_c   7.074
_cell_angle_alpha   76.452
_cell_angle_beta   76.452
_cell_angle_gamma   105.693
_symmetry_Int_Tables_number   1
_cell_volume   195.217
_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  0.826  0.174  0.750  1.0
  Ca  Ca1  1  0.174  0.826  0.250  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  P  P4  1  0.172  0.828  0.750  1.0
  P  P5  1  0.828  0.172  0.250  1.0
  O  O6  1  0.378  0.833  0.870  1.0
  O  O7  1  0.167  0.622  0.630  1.0
  O  O8  1  0.622  0.167  0.130  1.0
  O  O9  1  0.833  0.378  0.370  1.0
  O  O10  1  0.762  0.906  0.409  1.0
  O  O11  1  0.094  0.238  0.091  1.0
  O  O12  1  0.238  0.094  0.591  1.0
  O  O13  1  0.906  0.762  0.909  1.0
  O  O14  1  0.420  0.580  0.250  1.0
  O  O15  1  0.580  0.420  0.750  1.0
[/CIF]
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The crystal structure described by CaTiPO5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. Ti(1) 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 two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. There are three 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 P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_CaTiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.577
_cell_length_b   5.577
_cell_length_c   7.074
_cell_angle_alpha   76.452
_cell_angle_beta   76.452
_cell_angle_gamma   105.693
_symmetry_Int_Tables_number   1
_cell_volume   195.217
_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  0.826  0.174  0.750  1.0
  Ca  Ca1  1  0.174  0.826  0.250  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  P  P4  1  0.172  0.828  0.750  1.0
  P  P5  1  0.828  0.172  0.250  1.0
  O  O6  1  0.378  0.833  0.870  1.0
  O  O7  1  0.167  0.622  0.630  1.0
  O  O8  1  0.622  0.167  0.130  1.0
  O  O9  1  0.833  0.378  0.370  1.0
  O  O10  1  0.762  0.906  0.409  1.0
  O  O11  1  0.094  0.238  0.091  1.0
  O  O12  1  0.238  0.094  0.591  1.0
  O  O13  1  0.906  0.762  0.909  1.0
  O  O14  1  0.420  0.580  0.250  1.0
  O  O15  1  0.580  0.420  0.750  1.0
[/CIF]
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