The material described by TiZnBi(PO4)3 crystallizes in the trigonal R3c space group. Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and  a faceface with one Zn(1)O6 octahedra. Zn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted ZnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and  a faceface with one Ti(1)O6 octahedra. Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. 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 Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) 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 3-coordinate geometry to one Zn(1), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ti(1) and one P(1) atom. is represented by the CIF file [CIF]
data_TiZnBi(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.448
_cell_length_b   8.448
_cell_length_c   8.448
_cell_angle_alpha   64.048
_cell_angle_beta   64.048
_cell_angle_gamma   64.048
_symmetry_Int_Tables_number   1
_cell_volume   464.336
_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  0.149  0.149  0.149  1.0
  Ti  Ti1  1  0.649  0.649  0.649  1.0
  Zn  Zn2  1  0.994  0.994  0.994  1.0
  Zn  Zn3  1  0.494  0.494  0.494  1.0
  Bi  Bi4  1  0.332  0.332  0.332  1.0
  Bi  Bi5  1  0.832  0.832  0.832  1.0
  P  P6  1  0.065  0.429  0.760  1.0
  P  P7  1  0.429  0.760  0.065  1.0
  P  P8  1  0.760  0.065  0.429  1.0
  P  P9  1  0.260  0.929  0.565  1.0
  P  P10  1  0.565  0.260  0.929  1.0
  P  P11  1  0.929  0.565  0.260  1.0
  O  O12  1  0.057  0.564  0.342  1.0
  O  O13  1  0.342  0.057  0.564  1.0
  O  O14  1  0.071  0.235  0.908  1.0
  O  O15  1  0.564  0.342  0.057  1.0
  O  O16  1  0.064  0.557  0.842  1.0
  O  O17  1  0.242  0.419  0.590  1.0
  O  O18  1  0.235  0.908  0.071  1.0
  O  O19  1  0.419  0.590  0.242  1.0
  O  O20  1  0.210  0.006  0.378  1.0
  O  O21  1  0.590  0.242  0.419  1.0
  O  O22  1  0.090  0.919  0.742  1.0
  O  O23  1  0.378  0.210  0.006  1.0
  O  O24  1  0.557  0.842  0.064  1.0
  O  O25  1  0.908  0.071  0.235  1.0
  O  O26  1  0.408  0.735  0.571  1.0
  O  O27  1  0.842  0.064  0.557  1.0
  O  O28  1  0.571  0.408  0.735  1.0
  O  O29  1  0.742  0.090  0.919  1.0
  O  O30  1  0.735  0.571  0.408  1.0
  O  O31  1  0.006  0.378  0.210  1.0
  O  O32  1  0.506  0.710  0.878  1.0
  O  O33  1  0.919  0.742  0.090  1.0
  O  O34  1  0.710  0.878  0.506  1.0
  O  O35  1  0.878  0.506  0.710  1.0
[/CIF]
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The material described by TiZnBi(PO4)3 crystallizes in the trigonal R3c space group. Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and  a faceface with one Zn(1)O6 octahedra. Zn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted ZnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and  a faceface with one Ti(1)O6 octahedra. Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. 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 Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) 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 3-coordinate geometry to one Zn(1), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ti(1) and one P(1) atom. is represented by the CIF file [CIF]
data_TiZnBi(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.448
_cell_length_b   8.448
_cell_length_c   8.448
_cell_angle_alpha   64.048
_cell_angle_beta   64.048
_cell_angle_gamma   64.048
_symmetry_Int_Tables_number   1
_cell_volume   464.336
_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  0.149  0.149  0.149  1.0
  Ti  Ti1  1  0.649  0.649  0.649  1.0
  Zn  Zn2  1  0.994  0.994  0.994  1.0
  Zn  Zn3  1  0.494  0.494  0.494  1.0
  Bi  Bi4  1  0.332  0.332  0.332  1.0
  Bi  Bi5  1  0.832  0.832  0.832  1.0
  P  P6  1  0.065  0.429  0.760  1.0
  P  P7  1  0.429  0.760  0.065  1.0
  P  P8  1  0.760  0.065  0.429  1.0
  P  P9  1  0.260  0.929  0.565  1.0
  P  P10  1  0.565  0.260  0.929  1.0
  P  P11  1  0.929  0.565  0.260  1.0
  O  O12  1  0.057  0.564  0.342  1.0
  O  O13  1  0.342  0.057  0.564  1.0
  O  O14  1  0.071  0.235  0.908  1.0
  O  O15  1  0.564  0.342  0.057  1.0
  O  O16  1  0.064  0.557  0.842  1.0
  O  O17  1  0.242  0.419  0.590  1.0
  O  O18  1  0.235  0.908  0.071  1.0
  O  O19  1  0.419  0.590  0.242  1.0
  O  O20  1  0.210  0.006  0.378  1.0
  O  O21  1  0.590  0.242  0.419  1.0
  O  O22  1  0.090  0.919  0.742  1.0
  O  O23  1  0.378  0.210  0.006  1.0
  O  O24  1  0.557  0.842  0.064  1.0
  O  O25  1  0.908  0.071  0.235  1.0
  O  O26  1  0.408  0.735  0.571  1.0
  O  O27  1  0.842  0.064  0.557  1.0
  O  O28  1  0.571  0.408  0.735  1.0
  O  O29  1  0.742  0.090  0.919  1.0
  O  O30  1  0.735  0.571  0.408  1.0
  O  O31  1  0.006  0.378  0.210  1.0
  O  O32  1  0.506  0.710  0.878  1.0
  O  O33  1  0.919  0.742  0.090  1.0
  O  O34  1  0.710  0.878  0.506  1.0
  O  O35  1  0.878  0.506  0.710  1.0
[/CIF]
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