The crystal structure described by CsTi3(PO4)3(P2O7) crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a 11-coordinate geometry to one O(6), one O(8), one O(9), two equivalent O(11), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. In the second Ti site, Ti(2) is bonded to one O(6), one O(8), two equivalent O(11), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-41°. In the second P site, P(2) is bonded to one O(6), one O(8), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. In the third P site, P(3) is bonded to one O(10), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-46°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cs(1), one Ti(1), and one P(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Cs(1), one Ti(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Ti(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cs(1) and two equivalent Ti(1) atoms. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cs(1), one Ti(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTi3P5O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.581
_cell_length_b   8.581
_cell_length_c   6.402
_cell_angle_alpha   81.394
_cell_angle_beta   81.394
_cell_angle_gamma   113.201
_symmetry_Int_Tables_number   1
_cell_volume   417.004
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.098  0.098  0.476  1.0
  Ti  Ti1  1  0.244  0.491  0.818  1.0
  Ti  Ti2  1  0.765  0.765  0.157  1.0
  Ti  Ti3  1  0.491  0.244  0.818  1.0
  P  P4  1  0.815  0.185  0.000  1.0
  P  P5  1  0.185  0.815  0.000  1.0
  P  P6  1  0.670  0.670  0.697  1.0
  P  P7  1  0.610  0.317  0.270  1.0
  P  P8  1  0.317  0.610  0.270  1.0
  O  O9  1  0.663  0.485  0.738  1.0
  O  O10  1  0.235  0.525  0.510  1.0
  O  O11  1  0.250  0.475  0.134  1.0
  O  O12  1  0.685  0.166  0.859  1.0
  O  O13  1  0.322  0.998  0.887  1.0
  O  O14  1  0.773  0.773  0.848  1.0
  O  O15  1  0.515  0.706  0.220  1.0
  O  O16  1  0.770  0.770  0.461  1.0
  O  O17  1  0.316  0.316  0.814  1.0
  O  O18  1  0.706  0.515  0.220  1.0
  O  O19  1  0.166  0.685  0.859  1.0
  O  O20  1  0.247  0.757  0.214  1.0
  O  O21  1  0.014  0.823  0.096  1.0
  O  O22  1  0.475  0.250  0.134  1.0
  O  O23  1  0.525  0.235  0.510  1.0
  O  O24  1  0.485  0.663  0.738  1.0
  O  O25  1  0.998  0.322  0.887  1.0
  O  O26  1  0.823  0.014  0.096  1.0
  O  O27  1  0.757  0.247  0.214  1.0
[/CIF]
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The crystal structure described by CsTi3(PO4)3(P2O7) crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a 11-coordinate geometry to one O(6), one O(8), one O(9), two equivalent O(11), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. In the second Ti site, Ti(2) is bonded to one O(6), one O(8), two equivalent O(11), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-41°. In the second P site, P(2) is bonded to one O(6), one O(8), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. In the third P site, P(3) is bonded to one O(10), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-46°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cs(1), one Ti(1), and one P(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Cs(1), one Ti(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Ti(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cs(1) and two equivalent Ti(1) atoms. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cs(1), one Ti(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTi3P5O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.581
_cell_length_b   8.581
_cell_length_c   6.402
_cell_angle_alpha   81.394
_cell_angle_beta   81.394
_cell_angle_gamma   113.201
_symmetry_Int_Tables_number   1
_cell_volume   417.004
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.098  0.098  0.476  1.0
  Ti  Ti1  1  0.244  0.491  0.818  1.0
  Ti  Ti2  1  0.765  0.765  0.157  1.0
  Ti  Ti3  1  0.491  0.244  0.818  1.0
  P  P4  1  0.815  0.185  0.000  1.0
  P  P5  1  0.185  0.815  0.000  1.0
  P  P6  1  0.670  0.670  0.697  1.0
  P  P7  1  0.610  0.317  0.270  1.0
  P  P8  1  0.317  0.610  0.270  1.0
  O  O9  1  0.663  0.485  0.738  1.0
  O  O10  1  0.235  0.525  0.510  1.0
  O  O11  1  0.250  0.475  0.134  1.0
  O  O12  1  0.685  0.166  0.859  1.0
  O  O13  1  0.322  0.998  0.887  1.0
  O  O14  1  0.773  0.773  0.848  1.0
  O  O15  1  0.515  0.706  0.220  1.0
  O  O16  1  0.770  0.770  0.461  1.0
  O  O17  1  0.316  0.316  0.814  1.0
  O  O18  1  0.706  0.515  0.220  1.0
  O  O19  1  0.166  0.685  0.859  1.0
  O  O20  1  0.247  0.757  0.214  1.0
  O  O21  1  0.014  0.823  0.096  1.0
  O  O22  1  0.475  0.250  0.134  1.0
  O  O23  1  0.525  0.235  0.510  1.0
  O  O24  1  0.485  0.663  0.738  1.0
  O  O25  1  0.998  0.322  0.887  1.0
  O  O26  1  0.823  0.014  0.096  1.0
  O  O27  1  0.757  0.247  0.214  1.0
[/CIF]
.