The crystal structure described by Cs2TiP4O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one O(13), one O(5), one O(7), two equivalent O(12), three equivalent O(11), and three equivalent O(6) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(8), three equivalent O(10), and three equivalent O(2) atoms. Ti(1) is bonded to one O(1), one O(12), one O(13), one O(4), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-42°. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the third P site, P(3) is bonded to one O(10), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share 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 39-40°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one P(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to three equivalent Cs(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Cs(2), one Ti(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to three equivalent Cs(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Ti(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one P(4) atom. is represented by the CIF card [CIF]
data_Cs2TiP4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.144
_cell_length_b   7.981
_cell_length_c   15.772
_cell_angle_alpha   84.239
_cell_angle_beta   83.989
_cell_angle_gamma   80.429
_symmetry_Int_Tables_number   1
_cell_volume   632.743
_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
  Cs  Cs0  1  0.675  0.744  0.988  1.0
  Cs  Cs1  1  0.325  0.256  0.012  1.0
  Cs  Cs2  1  0.266  0.302  0.530  1.0
  Cs  Cs3  1  0.734  0.698  0.470  1.0
  Ti  Ti4  1  0.445  0.059  0.261  1.0
  Ti  Ti5  1  0.555  0.941  0.739  1.0
  P  P6  1  0.877  0.222  0.352  1.0
  P  P7  1  0.123  0.778  0.648  1.0
  P  P8  1  0.668  0.407  0.195  1.0
  P  P9  1  0.332  0.593  0.805  1.0
  P  P10  1  0.315  0.673  0.287  1.0
  P  P11  1  0.685  0.327  0.713  1.0
  P  P12  1  0.020  0.901  0.163  1.0
  P  P13  1  0.980  0.099  0.837  1.0
  O  O14  1  0.712  0.087  0.334  1.0
  O  O15  1  0.288  0.913  0.666  1.0
  O  O16  1  0.788  0.304  0.432  1.0
  O  O17  1  0.212  0.696  0.568  1.0
  O  O18  1  0.852  0.363  0.271  1.0
  O  O19  1  0.148  0.637  0.729  1.0
  O  O20  1  0.170  0.144  0.347  1.0
  O  O21  1  0.830  0.856  0.653  1.0
  O  O22  1  0.514  0.593  0.212  1.0
  O  O23  1  0.486  0.407  0.788  1.0
  O  O24  1  0.815  0.419  0.111  1.0
  O  O25  1  0.185  0.581  0.889  1.0
  O  O26  1  0.463  0.288  0.208  1.0
  O  O27  1  0.537  0.712  0.792  1.0
  O  O28  1  0.434  0.825  0.309  1.0
  O  O29  1  0.566  0.175  0.691  1.0
  O  O30  1  0.058  0.748  0.240  1.0
  O  O31  1  0.942  0.252  0.760  1.0
  O  O32  1  0.260  0.549  0.359  1.0
  O  O33  1  0.740  0.451  0.641  1.0
  O  O34  1  0.120  0.836  0.080  1.0
  O  O35  1  0.880  0.164  0.920  1.0
  O  O36  1  0.724  0.968  0.173  1.0
  O  O37  1  0.276  0.032  0.827  1.0
  O  O38  1  0.177  0.035  0.188  1.0
  O  O39  1  0.823  0.965  0.812  1.0
[/CIF]
.
The crystal structure described by Cs2TiP4O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one O(13), one O(5), one O(7), two equivalent O(12), three equivalent O(11), and three equivalent O(6) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(8), three equivalent O(10), and three equivalent O(2) atoms. Ti(1) is bonded to one O(1), one O(12), one O(13), one O(4), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-42°. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the third P site, P(3) is bonded to one O(10), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share 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 39-40°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one P(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to three equivalent Cs(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Cs(2), one Ti(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to three equivalent Cs(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Ti(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one P(4) atom. is represented by the CIF card [CIF]
data_Cs2TiP4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.144
_cell_length_b   7.981
_cell_length_c   15.772
_cell_angle_alpha   84.239
_cell_angle_beta   83.989
_cell_angle_gamma   80.429
_symmetry_Int_Tables_number   1
_cell_volume   632.743
_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
  Cs  Cs0  1  0.675  0.744  0.988  1.0
  Cs  Cs1  1  0.325  0.256  0.012  1.0
  Cs  Cs2  1  0.266  0.302  0.530  1.0
  Cs  Cs3  1  0.734  0.698  0.470  1.0
  Ti  Ti4  1  0.445  0.059  0.261  1.0
  Ti  Ti5  1  0.555  0.941  0.739  1.0
  P  P6  1  0.877  0.222  0.352  1.0
  P  P7  1  0.123  0.778  0.648  1.0
  P  P8  1  0.668  0.407  0.195  1.0
  P  P9  1  0.332  0.593  0.805  1.0
  P  P10  1  0.315  0.673  0.287  1.0
  P  P11  1  0.685  0.327  0.713  1.0
  P  P12  1  0.020  0.901  0.163  1.0
  P  P13  1  0.980  0.099  0.837  1.0
  O  O14  1  0.712  0.087  0.334  1.0
  O  O15  1  0.288  0.913  0.666  1.0
  O  O16  1  0.788  0.304  0.432  1.0
  O  O17  1  0.212  0.696  0.568  1.0
  O  O18  1  0.852  0.363  0.271  1.0
  O  O19  1  0.148  0.637  0.729  1.0
  O  O20  1  0.170  0.144  0.347  1.0
  O  O21  1  0.830  0.856  0.653  1.0
  O  O22  1  0.514  0.593  0.212  1.0
  O  O23  1  0.486  0.407  0.788  1.0
  O  O24  1  0.815  0.419  0.111  1.0
  O  O25  1  0.185  0.581  0.889  1.0
  O  O26  1  0.463  0.288  0.208  1.0
  O  O27  1  0.537  0.712  0.792  1.0
  O  O28  1  0.434  0.825  0.309  1.0
  O  O29  1  0.566  0.175  0.691  1.0
  O  O30  1  0.058  0.748  0.240  1.0
  O  O31  1  0.942  0.252  0.760  1.0
  O  O32  1  0.260  0.549  0.359  1.0
  O  O33  1  0.740  0.451  0.641  1.0
  O  O34  1  0.120  0.836  0.080  1.0
  O  O35  1  0.880  0.164  0.920  1.0
  O  O36  1  0.724  0.968  0.173  1.0
  O  O37  1  0.276  0.032  0.827  1.0
  O  O38  1  0.177  0.035  0.188  1.0
  O  O39  1  0.823  0.965  0.812  1.0
[/CIF]
.