The material described by CaTi3P3O13 crystallizes in the monoclinic P2_1/m space group. Ca(1) is bonded to one O(9), two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent P(3)O4 tetrahedra, corners with two equivalent Ti(2)O5 trigonal bipyramids,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ca(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form TiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ca(1)O7 pentagonal bipyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third Ti site, Ti(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ca(1)O7 pentagonal bipyramids, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Ti(2)O5 trigonal bipyramids, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 43-54°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ca(1)O7 pentagonal bipyramids,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Ti(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one P(3) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Ti(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(3), and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(3) atom. is represented by the CIF file [CIF]
data_CaTi3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.474
_cell_length_b   7.755
_cell_length_c   10.405
_cell_angle_alpha   80.222
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   514.792
_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  0.750  0.350  0.191  1.0
  Ca  Ca1  1  0.250  0.650  0.809  1.0
  Ti  Ti2  1  0.250  0.649  0.200  1.0
  Ti  Ti3  1  0.750  0.351  0.800  1.0
  Ti  Ti4  1  0.250  0.207  0.436  1.0
  Ti  Ti5  1  0.500  0.000  0.000  1.0
  Ti  Ti6  1  0.750  0.793  0.564  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.250  0.781  0.491  1.0
  P  P9  1  0.750  0.219  0.509  1.0
  P  P10  1  0.250  0.263  0.761  1.0
  P  P11  1  0.750  0.737  0.239  1.0
  P  P12  1  0.750  0.682  0.885  1.0
  P  P13  1  0.250  0.318  0.115  1.0
  O  O14  1  0.750  0.640  0.742  1.0
  O  O15  1  0.561  0.249  0.416  1.0
  O  O16  1  0.250  0.215  0.625  1.0
  O  O17  1  0.551  0.787  0.903  1.0
  O  O18  1  0.750  0.341  0.610  1.0
  O  O19  1  0.750  0.134  0.905  1.0
  O  O20  1  0.250  0.659  0.390  1.0
  O  O21  1  0.051  0.213  0.097  1.0
  O  O22  1  0.250  0.974  0.416  1.0
  O  O23  1  0.750  0.026  0.584  1.0
  O  O24  1  0.064  0.379  0.785  1.0
  O  O25  1  0.250  0.866  0.095  1.0
  O  O26  1  0.564  0.621  0.215  1.0
  O  O27  1  0.750  0.495  0.965  1.0
  O  O28  1  0.750  0.785  0.375  1.0
  O  O29  1  0.449  0.213  0.097  1.0
  O  O30  1  0.939  0.249  0.416  1.0
  O  O31  1  0.439  0.751  0.584  1.0
  O  O32  1  0.436  0.379  0.785  1.0
  O  O33  1  0.250  0.360  0.258  1.0
  O  O34  1  0.750  0.909  0.135  1.0
  O  O35  1  0.250  0.091  0.865  1.0
  O  O36  1  0.936  0.621  0.215  1.0
  O  O37  1  0.949  0.787  0.903  1.0
  O  O38  1  0.061  0.751  0.584  1.0
  O  O39  1  0.250  0.505  0.035  1.0
[/CIF]
.
The material described by CaTi3P3O13 crystallizes in the monoclinic P2_1/m space group. Ca(1) is bonded to one O(9), two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent P(3)O4 tetrahedra, corners with two equivalent Ti(2)O5 trigonal bipyramids,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ca(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form TiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ca(1)O7 pentagonal bipyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third Ti site, Ti(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ca(1)O7 pentagonal bipyramids, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Ti(2)O5 trigonal bipyramids, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 43-54°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ca(1)O7 pentagonal bipyramids,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Ti(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one P(3) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Ti(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(3), and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(3) atom. is represented by the CIF file [CIF]
data_CaTi3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.474
_cell_length_b   7.755
_cell_length_c   10.405
_cell_angle_alpha   80.222
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   514.792
_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  0.750  0.350  0.191  1.0
  Ca  Ca1  1  0.250  0.650  0.809  1.0
  Ti  Ti2  1  0.250  0.649  0.200  1.0
  Ti  Ti3  1  0.750  0.351  0.800  1.0
  Ti  Ti4  1  0.250  0.207  0.436  1.0
  Ti  Ti5  1  0.500  0.000  0.000  1.0
  Ti  Ti6  1  0.750  0.793  0.564  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.250  0.781  0.491  1.0
  P  P9  1  0.750  0.219  0.509  1.0
  P  P10  1  0.250  0.263  0.761  1.0
  P  P11  1  0.750  0.737  0.239  1.0
  P  P12  1  0.750  0.682  0.885  1.0
  P  P13  1  0.250  0.318  0.115  1.0
  O  O14  1  0.750  0.640  0.742  1.0
  O  O15  1  0.561  0.249  0.416  1.0
  O  O16  1  0.250  0.215  0.625  1.0
  O  O17  1  0.551  0.787  0.903  1.0
  O  O18  1  0.750  0.341  0.610  1.0
  O  O19  1  0.750  0.134  0.905  1.0
  O  O20  1  0.250  0.659  0.390  1.0
  O  O21  1  0.051  0.213  0.097  1.0
  O  O22  1  0.250  0.974  0.416  1.0
  O  O23  1  0.750  0.026  0.584  1.0
  O  O24  1  0.064  0.379  0.785  1.0
  O  O25  1  0.250  0.866  0.095  1.0
  O  O26  1  0.564  0.621  0.215  1.0
  O  O27  1  0.750  0.495  0.965  1.0
  O  O28  1  0.750  0.785  0.375  1.0
  O  O29  1  0.449  0.213  0.097  1.0
  O  O30  1  0.939  0.249  0.416  1.0
  O  O31  1  0.439  0.751  0.584  1.0
  O  O32  1  0.436  0.379  0.785  1.0
  O  O33  1  0.250  0.360  0.258  1.0
  O  O34  1  0.750  0.909  0.135  1.0
  O  O35  1  0.250  0.091  0.865  1.0
  O  O36  1  0.936  0.621  0.215  1.0
  O  O37  1  0.949  0.787  0.903  1.0
  O  O38  1  0.061  0.751  0.584  1.0
  O  O39  1  0.250  0.505  0.035  1.0
[/CIF]
.