The material structure described by CaTi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) 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 42°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.099
_cell_length_b   8.932
_cell_length_c   6.979
_cell_angle_alpha   77.730
_cell_angle_beta   59.793
_cell_angle_gamma   42.477
_symmetry_Int_Tables_number   1
_cell_volume   353.555
_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  0.500  0.000  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.750  1.0
  Ti  Ti2  1  0.875  0.384  0.393  1.0
  Ti  Ti3  1  0.347  0.393  0.384  1.0
  Ti  Ti4  1  0.866  0.375  0.903  1.0
  Ti  Ti5  1  0.857  0.903  0.375  1.0
  P  P6  1  0.037  0.546  0.963  1.0
  P  P7  1  0.704  0.213  0.796  1.0
  P  P8  1  0.454  0.963  0.546  1.0
  P  P9  1  0.287  0.796  0.213  1.0
  O  O10  1  0.584  0.721  0.448  1.0
  O  O11  1  0.662  0.169  0.338  1.0
  O  O12  1  0.314  0.656  0.394  1.0
  O  O13  1  0.802  0.003  0.666  1.0
  O  O14  1  0.216  0.084  0.757  1.0
  O  O15  1  0.421  0.105  0.365  1.0
  O  O16  1  0.081  0.588  0.419  1.0
  O  O17  1  0.831  0.338  0.169  1.0
  O  O18  1  0.912  0.419  0.588  1.0
  O  O19  1  0.166  0.034  0.307  1.0
  O  O20  1  0.247  0.448  0.721  1.0
  O  O21  1  0.493  0.307  0.034  1.0
  O  O22  1  0.943  0.757  0.084  1.0
  O  O23  1  0.145  0.829  0.141  1.0
  O  O24  1  0.109  0.365  0.105  1.0
  O  O25  1  0.885  0.141  0.829  1.0
  O  O26  1  0.856  0.614  0.936  1.0
  O  O27  1  0.636  0.394  0.656  1.0
  O  O28  1  0.529  0.666  0.003  1.0
  O  O29  1  0.594  0.936  0.614  1.0
[/CIF]
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The material structure described by CaTi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) 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 42°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.099
_cell_length_b   8.932
_cell_length_c   6.979
_cell_angle_alpha   77.730
_cell_angle_beta   59.793
_cell_angle_gamma   42.477
_symmetry_Int_Tables_number   1
_cell_volume   353.555
_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  0.500  0.000  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.750  1.0
  Ti  Ti2  1  0.875  0.384  0.393  1.0
  Ti  Ti3  1  0.347  0.393  0.384  1.0
  Ti  Ti4  1  0.866  0.375  0.903  1.0
  Ti  Ti5  1  0.857  0.903  0.375  1.0
  P  P6  1  0.037  0.546  0.963  1.0
  P  P7  1  0.704  0.213  0.796  1.0
  P  P8  1  0.454  0.963  0.546  1.0
  P  P9  1  0.287  0.796  0.213  1.0
  O  O10  1  0.584  0.721  0.448  1.0
  O  O11  1  0.662  0.169  0.338  1.0
  O  O12  1  0.314  0.656  0.394  1.0
  O  O13  1  0.802  0.003  0.666  1.0
  O  O14  1  0.216  0.084  0.757  1.0
  O  O15  1  0.421  0.105  0.365  1.0
  O  O16  1  0.081  0.588  0.419  1.0
  O  O17  1  0.831  0.338  0.169  1.0
  O  O18  1  0.912  0.419  0.588  1.0
  O  O19  1  0.166  0.034  0.307  1.0
  O  O20  1  0.247  0.448  0.721  1.0
  O  O21  1  0.493  0.307  0.034  1.0
  O  O22  1  0.943  0.757  0.084  1.0
  O  O23  1  0.145  0.829  0.141  1.0
  O  O24  1  0.109  0.365  0.105  1.0
  O  O25  1  0.885  0.141  0.829  1.0
  O  O26  1  0.856  0.614  0.936  1.0
  O  O27  1  0.636  0.394  0.656  1.0
  O  O28  1  0.529  0.666  0.003  1.0
  O  O29  1  0.594  0.936  0.614  1.0
[/CIF]
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