The structure described by CaTi2(PO4)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(8) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(7), and one O(8) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(5), and one O(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(2), 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(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(1), one Ti(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(1), one Ti(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(3), and one P(2) atom. In the sixth O site, O(6) is bonded to one Ca(1), one Ti(1), one Ti(3), and one P(2) atom to form distorted corner-sharing OCaTi2P tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaTi2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.131
_cell_length_b   9.131
_cell_length_c   17.032
_cell_angle_alpha   62.904
_cell_angle_beta   62.904
_cell_angle_gamma   32.031
_symmetry_Int_Tables_number   1
_cell_volume   663.241
_cell_formula_units_Z   4
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  0.475  0.831  0.859  1.0
  Ca  Ca1  1  0.169  0.525  0.641  1.0
  Ca  Ca2  1  0.831  0.475  0.359  1.0
  Ca  Ca3  1  0.525  0.169  0.141  1.0
  Ti  Ti4  1  0.193  0.617  0.956  1.0
  Ti  Ti5  1  0.383  0.807  0.544  1.0
  Ti  Ti6  1  0.807  0.383  0.044  1.0
  Ti  Ti7  1  0.500  0.000  0.000  1.0
  Ti  Ti8  1  0.617  0.193  0.456  1.0
  Ti  Ti9  1  0.678  0.322  0.250  1.0
  Ti  Ti10  1  0.322  0.678  0.750  1.0
  Ti  Ti11  1  0.000  0.500  0.500  1.0
  P  P12  1  0.042  0.520  0.863  1.0
  P  P13  1  0.767  0.199  0.612  1.0
  P  P14  1  0.958  0.480  0.137  1.0
  P  P15  1  0.199  0.767  0.112  1.0
  P  P16  1  0.520  0.042  0.363  1.0
  P  P17  1  0.480  0.958  0.637  1.0
  P  P18  1  0.233  0.801  0.388  1.0
  P  P19  1  0.801  0.233  0.888  1.0
  O  O20  1  0.700  0.800  0.110  1.0
  O  O21  1  0.819  0.336  0.931  1.0
  O  O22  1  0.800  0.700  0.610  1.0
  O  O23  1  0.803  0.358  0.541  1.0
  O  O24  1  0.202  0.355  0.056  1.0
  O  O25  1  0.552  0.348  0.694  1.0
  O  O26  1  0.642  0.197  0.959  1.0
  O  O27  1  0.894  0.061  0.138  1.0
  O  O28  1  0.197  0.642  0.459  1.0
  O  O29  1  0.664  0.181  0.569  1.0
  O  O30  1  0.893  0.358  0.149  1.0
  O  O31  1  0.611  0.937  0.283  1.0
  O  O32  1  0.181  0.664  0.069  1.0
  O  O33  1  0.061  0.894  0.638  1.0
  O  O34  1  0.300  0.200  0.890  1.0
  O  O35  1  0.107  0.642  0.851  1.0
  O  O36  1  0.937  0.611  0.783  1.0
  O  O37  1  0.358  0.803  0.041  1.0
  O  O38  1  0.358  0.893  0.649  1.0
  O  O39  1  0.389  0.063  0.717  1.0
  O  O40  1  0.939  0.106  0.362  1.0
  O  O41  1  0.355  0.202  0.556  1.0
  O  O42  1  0.106  0.939  0.862  1.0
  O  O43  1  0.348  0.552  0.194  1.0
  O  O44  1  0.336  0.819  0.431  1.0
  O  O45  1  0.200  0.300  0.390  1.0
  O  O46  1  0.063  0.389  0.217  1.0
  O  O47  1  0.645  0.798  0.444  1.0
  O  O48  1  0.798  0.645  0.944  1.0
  O  O49  1  0.652  0.448  0.806  1.0
  O  O50  1  0.448  0.652  0.306  1.0
  O  O51  1  0.642  0.107  0.351  1.0
[/CIF]
.
The structure described by CaTi2(PO4)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(8) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(7), and one O(8) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(5), and one O(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(2), 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(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(1), one Ti(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(1), one Ti(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(3), and one P(2) atom. In the sixth O site, O(6) is bonded to one Ca(1), one Ti(1), one Ti(3), and one P(2) atom to form distorted corner-sharing OCaTi2P tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaTi2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.131
_cell_length_b   9.131
_cell_length_c   17.032
_cell_angle_alpha   62.904
_cell_angle_beta   62.904
_cell_angle_gamma   32.031
_symmetry_Int_Tables_number   1
_cell_volume   663.241
_cell_formula_units_Z   4
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  0.475  0.831  0.859  1.0
  Ca  Ca1  1  0.169  0.525  0.641  1.0
  Ca  Ca2  1  0.831  0.475  0.359  1.0
  Ca  Ca3  1  0.525  0.169  0.141  1.0
  Ti  Ti4  1  0.193  0.617  0.956  1.0
  Ti  Ti5  1  0.383  0.807  0.544  1.0
  Ti  Ti6  1  0.807  0.383  0.044  1.0
  Ti  Ti7  1  0.500  0.000  0.000  1.0
  Ti  Ti8  1  0.617  0.193  0.456  1.0
  Ti  Ti9  1  0.678  0.322  0.250  1.0
  Ti  Ti10  1  0.322  0.678  0.750  1.0
  Ti  Ti11  1  0.000  0.500  0.500  1.0
  P  P12  1  0.042  0.520  0.863  1.0
  P  P13  1  0.767  0.199  0.612  1.0
  P  P14  1  0.958  0.480  0.137  1.0
  P  P15  1  0.199  0.767  0.112  1.0
  P  P16  1  0.520  0.042  0.363  1.0
  P  P17  1  0.480  0.958  0.637  1.0
  P  P18  1  0.233  0.801  0.388  1.0
  P  P19  1  0.801  0.233  0.888  1.0
  O  O20  1  0.700  0.800  0.110  1.0
  O  O21  1  0.819  0.336  0.931  1.0
  O  O22  1  0.800  0.700  0.610  1.0
  O  O23  1  0.803  0.358  0.541  1.0
  O  O24  1  0.202  0.355  0.056  1.0
  O  O25  1  0.552  0.348  0.694  1.0
  O  O26  1  0.642  0.197  0.959  1.0
  O  O27  1  0.894  0.061  0.138  1.0
  O  O28  1  0.197  0.642  0.459  1.0
  O  O29  1  0.664  0.181  0.569  1.0
  O  O30  1  0.893  0.358  0.149  1.0
  O  O31  1  0.611  0.937  0.283  1.0
  O  O32  1  0.181  0.664  0.069  1.0
  O  O33  1  0.061  0.894  0.638  1.0
  O  O34  1  0.300  0.200  0.890  1.0
  O  O35  1  0.107  0.642  0.851  1.0
  O  O36  1  0.937  0.611  0.783  1.0
  O  O37  1  0.358  0.803  0.041  1.0
  O  O38  1  0.358  0.893  0.649  1.0
  O  O39  1  0.389  0.063  0.717  1.0
  O  O40  1  0.939  0.106  0.362  1.0
  O  O41  1  0.355  0.202  0.556  1.0
  O  O42  1  0.106  0.939  0.862  1.0
  O  O43  1  0.348  0.552  0.194  1.0
  O  O44  1  0.336  0.819  0.431  1.0
  O  O45  1  0.200  0.300  0.390  1.0
  O  O46  1  0.063  0.389  0.217  1.0
  O  O47  1  0.645  0.798  0.444  1.0
  O  O48  1  0.798  0.645  0.944  1.0
  O  O49  1  0.652  0.448  0.806  1.0
  O  O50  1  0.448  0.652  0.306  1.0
  O  O51  1  0.642  0.107  0.351  1.0
[/CIF]
.