The material described by ZnTi3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of two 7440-66-6 atoms inside a Ti3(P2O7)2 framework. In the Ti3(P2O7)2 framework, there are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-57°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(2) atom. In the third O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF card [CIF]
data_Ti3Zn(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.891
_cell_length_b   7.629
_cell_length_c   9.782
_cell_angle_alpha   67.962
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.838
_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
  Ti  Ti0  1  0.135  0.816  0.527  1.0
  Ti  Ti1  1  0.635  0.184  0.973  1.0
  Ti  Ti2  1  0.865  0.184  0.473  1.0
  Ti  Ti3  1  0.365  0.816  0.027  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.500  0.000  0.500  1.0
  Zn  Zn6  1  0.000  0.500  0.000  1.0
  Zn  Zn7  1  0.500  0.500  0.500  1.0
  P  P8  1  0.951  0.393  0.699  1.0
  P  P9  1  0.451  0.607  0.801  1.0
  P  P10  1  0.049  0.607  0.301  1.0
  P  P11  1  0.549  0.393  0.199  1.0
  P  P12  1  0.206  0.117  0.691  1.0
  P  P13  1  0.706  0.883  0.809  1.0
  P  P14  1  0.794  0.883  0.309  1.0
  P  P15  1  0.294  0.117  0.191  1.0
  O  O16  1  0.377  0.136  0.616  1.0
  O  O17  1  0.877  0.864  0.884  1.0
  O  O18  1  0.623  0.864  0.384  1.0
  O  O19  1  0.123  0.136  0.116  1.0
  O  O20  1  0.392  0.733  0.641  1.0
  O  O21  1  0.892  0.267  0.859  1.0
  O  O22  1  0.608  0.267  0.359  1.0
  O  O23  1  0.108  0.733  0.141  1.0
  O  O24  1  0.836  0.352  0.589  1.0
  O  O25  1  0.336  0.648  0.911  1.0
  O  O26  1  0.164  0.648  0.411  1.0
  O  O27  1  0.664  0.352  0.089  1.0
  O  O28  1  0.140  0.319  0.678  1.0
  O  O29  1  0.640  0.681  0.822  1.0
  O  O30  1  0.860  0.681  0.322  1.0
  O  O31  1  0.360  0.319  0.178  1.0
  O  O32  1  0.521  0.601  0.171  1.0
  O  O33  1  0.021  0.399  0.329  1.0
  O  O34  1  0.479  0.399  0.829  1.0
  O  O35  1  0.979  0.601  0.671  1.0
  O  O36  1  0.790  0.992  0.140  1.0
  O  O37  1  0.290  0.008  0.360  1.0
  O  O38  1  0.210  0.008  0.860  1.0
  O  O39  1  0.710  0.992  0.640  1.0
  O  O40  1  0.423  0.033  0.111  1.0
  O  O41  1  0.923  0.967  0.389  1.0
  O  O42  1  0.577  0.967  0.889  1.0
  O  O43  1  0.077  0.033  0.611  1.0
[/CIF]
.
The material described by ZnTi3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of two 7440-66-6 atoms inside a Ti3(P2O7)2 framework. In the Ti3(P2O7)2 framework, there are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-57°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(2) atom. In the third O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF card [CIF]
data_Ti3Zn(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.891
_cell_length_b   7.629
_cell_length_c   9.782
_cell_angle_alpha   67.962
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.838
_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
  Ti  Ti0  1  0.135  0.816  0.527  1.0
  Ti  Ti1  1  0.635  0.184  0.973  1.0
  Ti  Ti2  1  0.865  0.184  0.473  1.0
  Ti  Ti3  1  0.365  0.816  0.027  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.500  0.000  0.500  1.0
  Zn  Zn6  1  0.000  0.500  0.000  1.0
  Zn  Zn7  1  0.500  0.500  0.500  1.0
  P  P8  1  0.951  0.393  0.699  1.0
  P  P9  1  0.451  0.607  0.801  1.0
  P  P10  1  0.049  0.607  0.301  1.0
  P  P11  1  0.549  0.393  0.199  1.0
  P  P12  1  0.206  0.117  0.691  1.0
  P  P13  1  0.706  0.883  0.809  1.0
  P  P14  1  0.794  0.883  0.309  1.0
  P  P15  1  0.294  0.117  0.191  1.0
  O  O16  1  0.377  0.136  0.616  1.0
  O  O17  1  0.877  0.864  0.884  1.0
  O  O18  1  0.623  0.864  0.384  1.0
  O  O19  1  0.123  0.136  0.116  1.0
  O  O20  1  0.392  0.733  0.641  1.0
  O  O21  1  0.892  0.267  0.859  1.0
  O  O22  1  0.608  0.267  0.359  1.0
  O  O23  1  0.108  0.733  0.141  1.0
  O  O24  1  0.836  0.352  0.589  1.0
  O  O25  1  0.336  0.648  0.911  1.0
  O  O26  1  0.164  0.648  0.411  1.0
  O  O27  1  0.664  0.352  0.089  1.0
  O  O28  1  0.140  0.319  0.678  1.0
  O  O29  1  0.640  0.681  0.822  1.0
  O  O30  1  0.860  0.681  0.322  1.0
  O  O31  1  0.360  0.319  0.178  1.0
  O  O32  1  0.521  0.601  0.171  1.0
  O  O33  1  0.021  0.399  0.329  1.0
  O  O34  1  0.479  0.399  0.829  1.0
  O  O35  1  0.979  0.601  0.671  1.0
  O  O36  1  0.790  0.992  0.140  1.0
  O  O37  1  0.290  0.008  0.360  1.0
  O  O38  1  0.210  0.008  0.860  1.0
  O  O39  1  0.710  0.992  0.640  1.0
  O  O40  1  0.423  0.033  0.111  1.0
  O  O41  1  0.923  0.967  0.389  1.0
  O  O42  1  0.577  0.967  0.889  1.0
  O  O43  1  0.077  0.033  0.611  1.0
[/CIF]
.