The compound described by TiZnPO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. Zn(1) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(5) atom. 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 corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ti(2) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ti(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(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2), one Zn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(1) atom. is represented by the CIF card [CIF]
data_TiZnPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.324
_cell_length_b   5.447
_cell_length_c   7.239
_cell_angle_alpha   105.854
_cell_angle_beta   105.539
_cell_angle_gamma   98.364
_symmetry_Int_Tables_number   1
_cell_volume   189.062
_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  0.500  0.000  0.500  1.0
  Ti  Ti1  1  0.500  0.000  0.000  1.0
  Zn  Zn2  1  0.197  0.340  0.753  1.0
  Zn  Zn3  1  0.803  0.660  0.247  1.0
  P  P4  1  0.837  0.650  0.748  1.0
  P  P5  1  0.163  0.350  0.252  1.0
  O  O6  1  0.638  0.670  0.870  1.0
  O  O7  1  0.807  0.830  0.617  1.0
  O  O8  1  0.362  0.330  0.130  1.0
  O  O9  1  0.193  0.170  0.383  1.0
  O  O10  1  0.199  0.645  0.383  1.0
  O  O11  1  0.864  0.292  0.109  1.0
  O  O12  1  0.801  0.355  0.617  1.0
  O  O13  1  0.136  0.708  0.891  1.0
  O  O14  1  0.592  0.914  0.250  1.0
  O  O15  1  0.408  0.086  0.750  1.0
[/CIF]
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The compound described by TiZnPO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. Zn(1) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(5) atom. 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 corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ti(2) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ti(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(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2), one Zn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(1) atom. is represented by the CIF card [CIF]
data_TiZnPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.324
_cell_length_b   5.447
_cell_length_c   7.239
_cell_angle_alpha   105.854
_cell_angle_beta   105.539
_cell_angle_gamma   98.364
_symmetry_Int_Tables_number   1
_cell_volume   189.062
_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  0.500  0.000  0.500  1.0
  Ti  Ti1  1  0.500  0.000  0.000  1.0
  Zn  Zn2  1  0.197  0.340  0.753  1.0
  Zn  Zn3  1  0.803  0.660  0.247  1.0
  P  P4  1  0.837  0.650  0.748  1.0
  P  P5  1  0.163  0.350  0.252  1.0
  O  O6  1  0.638  0.670  0.870  1.0
  O  O7  1  0.807  0.830  0.617  1.0
  O  O8  1  0.362  0.330  0.130  1.0
  O  O9  1  0.193  0.170  0.383  1.0
  O  O10  1  0.199  0.645  0.383  1.0
  O  O11  1  0.864  0.292  0.109  1.0
  O  O12  1  0.801  0.355  0.617  1.0
  O  O13  1  0.136  0.708  0.891  1.0
  O  O14  1  0.592  0.914  0.250  1.0
  O  O15  1  0.408  0.086  0.750  1.0
[/CIF]
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