The crystal structure described by TiZnP2O7 crystallizes in the triclinic P-1 space group. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. Zn(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share 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 44-56°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share 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 35-51°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Zn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. is represented by the CIF file [CIF]
data_TiZnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.520
_cell_length_b   6.606
_cell_length_c   6.755
_cell_angle_alpha   83.900
_cell_angle_beta   66.894
_cell_angle_gamma   81.060
_symmetry_Int_Tables_number   1
_cell_volume   264.030
_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  0.900  0.351  0.220  1.0
  Ti  Ti1  1  0.100  0.649  0.780  1.0
  Zn  Zn2  1  0.706  0.124  0.831  1.0
  Zn  Zn3  1  0.294  0.876  0.169  1.0
  P  P4  1  0.777  0.861  0.240  1.0
  P  P5  1  0.223  0.139  0.760  1.0
  P  P6  1  0.353  0.387  0.337  1.0
  P  P7  1  0.647  0.613  0.663  1.0
  O  O8  1  0.377  0.218  0.524  1.0
  O  O9  1  0.623  0.782  0.476  1.0
  O  O10  1  0.917  0.021  0.255  1.0
  O  O11  1  0.083  0.979  0.745  1.0
  O  O12  1  0.749  0.406  0.551  1.0
  O  O13  1  0.251  0.594  0.449  1.0
  O  O14  1  0.403  0.612  0.822  1.0
  O  O15  1  0.597  0.388  0.178  1.0
  O  O16  1  0.391  0.051  0.866  1.0
  O  O17  1  0.609  0.949  0.134  1.0
  O  O18  1  0.066  0.330  0.874  1.0
  O  O19  1  0.934  0.670  0.126  1.0
  O  O20  1  0.796  0.693  0.753  1.0
  O  O21  1  0.204  0.307  0.247  1.0
[/CIF]
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The crystal structure described by TiZnP2O7 crystallizes in the triclinic P-1 space group. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. Zn(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share 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 44-56°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share 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 35-51°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Zn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. is represented by the CIF file [CIF]
data_TiZnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.520
_cell_length_b   6.606
_cell_length_c   6.755
_cell_angle_alpha   83.900
_cell_angle_beta   66.894
_cell_angle_gamma   81.060
_symmetry_Int_Tables_number   1
_cell_volume   264.030
_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  0.900  0.351  0.220  1.0
  Ti  Ti1  1  0.100  0.649  0.780  1.0
  Zn  Zn2  1  0.706  0.124  0.831  1.0
  Zn  Zn3  1  0.294  0.876  0.169  1.0
  P  P4  1  0.777  0.861  0.240  1.0
  P  P5  1  0.223  0.139  0.760  1.0
  P  P6  1  0.353  0.387  0.337  1.0
  P  P7  1  0.647  0.613  0.663  1.0
  O  O8  1  0.377  0.218  0.524  1.0
  O  O9  1  0.623  0.782  0.476  1.0
  O  O10  1  0.917  0.021  0.255  1.0
  O  O11  1  0.083  0.979  0.745  1.0
  O  O12  1  0.749  0.406  0.551  1.0
  O  O13  1  0.251  0.594  0.449  1.0
  O  O14  1  0.403  0.612  0.822  1.0
  O  O15  1  0.597  0.388  0.178  1.0
  O  O16  1  0.391  0.051  0.866  1.0
  O  O17  1  0.609  0.949  0.134  1.0
  O  O18  1  0.066  0.330  0.874  1.0
  O  O19  1  0.934  0.670  0.126  1.0
  O  O20  1  0.796  0.693  0.753  1.0
  O  O21  1  0.204  0.307  0.247  1.0
[/CIF]
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