The structure described by Ti2Fe(PO4)3 crystallizes in the trigonal R-3c space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and  a faceface with one Fe(1)O6 octahedra. Fe(1) is bonded to six equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Ti(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(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 Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Ti2Fe(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.559
_cell_length_b   8.559
_cell_length_c   8.559
_cell_angle_alpha   61.213
_cell_angle_beta   61.213
_cell_angle_gamma   61.213
_symmetry_Int_Tables_number   1
_cell_volume   455.430
_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  0.857  0.857  0.857  1.0
  Ti  Ti1  1  0.643  0.643  0.643  1.0
  Ti  Ti2  1  0.357  0.357  0.357  1.0
  Ti  Ti3  1  0.143  0.143  0.143  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.750  0.457  0.043  1.0
  P  P7  1  0.457  0.043  0.750  1.0
  P  P8  1  0.043  0.750  0.457  1.0
  P  P9  1  0.957  0.250  0.543  1.0
  P  P10  1  0.543  0.957  0.250  1.0
  P  P11  1  0.250  0.543  0.957  1.0
  O  O12  1  0.884  0.684  0.500  1.0
  O  O13  1  0.684  0.500  0.884  1.0
  O  O14  1  0.943  0.091  0.738  1.0
  O  O15  1  0.500  0.884  0.684  1.0
  O  O16  1  1.000  0.184  0.384  1.0
  O  O17  1  0.762  0.409  0.557  1.0
  O  O18  1  0.738  0.943  0.091  1.0
  O  O19  1  0.557  0.762  0.409  1.0
  O  O20  1  0.816  0.616  0.000  1.0
  O  O21  1  0.409  0.557  0.762  1.0
  O  O22  1  0.909  0.262  0.057  1.0
  O  O23  1  0.616  0.000  0.816  1.0
  O  O24  1  0.384  1.000  0.184  1.0
  O  O25  1  0.091  0.738  0.943  1.0
  O  O26  1  0.591  0.443  0.238  1.0
  O  O27  1  0.184  0.384  1.000  1.0
  O  O28  1  0.443  0.238  0.591  1.0
  O  O29  1  0.262  0.057  0.909  1.0
  O  O30  1  0.238  0.591  0.443  1.0
  O  O31  1  0.000  0.816  0.616  1.0
  O  O32  1  0.500  0.116  0.316  1.0
  O  O33  1  0.057  0.909  0.262  1.0
  O  O34  1  0.316  0.500  0.116  1.0
  O  O35  1  0.116  0.316  0.500  1.0
[/CIF]
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The structure described by Ti2Fe(PO4)3 crystallizes in the trigonal R-3c space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and  a faceface with one Fe(1)O6 octahedra. Fe(1) is bonded to six equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Ti(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(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 Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Ti2Fe(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.559
_cell_length_b   8.559
_cell_length_c   8.559
_cell_angle_alpha   61.213
_cell_angle_beta   61.213
_cell_angle_gamma   61.213
_symmetry_Int_Tables_number   1
_cell_volume   455.430
_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  0.857  0.857  0.857  1.0
  Ti  Ti1  1  0.643  0.643  0.643  1.0
  Ti  Ti2  1  0.357  0.357  0.357  1.0
  Ti  Ti3  1  0.143  0.143  0.143  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.750  0.457  0.043  1.0
  P  P7  1  0.457  0.043  0.750  1.0
  P  P8  1  0.043  0.750  0.457  1.0
  P  P9  1  0.957  0.250  0.543  1.0
  P  P10  1  0.543  0.957  0.250  1.0
  P  P11  1  0.250  0.543  0.957  1.0
  O  O12  1  0.884  0.684  0.500  1.0
  O  O13  1  0.684  0.500  0.884  1.0
  O  O14  1  0.943  0.091  0.738  1.0
  O  O15  1  0.500  0.884  0.684  1.0
  O  O16  1  1.000  0.184  0.384  1.0
  O  O17  1  0.762  0.409  0.557  1.0
  O  O18  1  0.738  0.943  0.091  1.0
  O  O19  1  0.557  0.762  0.409  1.0
  O  O20  1  0.816  0.616  0.000  1.0
  O  O21  1  0.409  0.557  0.762  1.0
  O  O22  1  0.909  0.262  0.057  1.0
  O  O23  1  0.616  0.000  0.816  1.0
  O  O24  1  0.384  1.000  0.184  1.0
  O  O25  1  0.091  0.738  0.943  1.0
  O  O26  1  0.591  0.443  0.238  1.0
  O  O27  1  0.184  0.384  1.000  1.0
  O  O28  1  0.443  0.238  0.591  1.0
  O  O29  1  0.262  0.057  0.909  1.0
  O  O30  1  0.238  0.591  0.443  1.0
  O  O31  1  0.000  0.816  0.616  1.0
  O  O32  1  0.500  0.116  0.316  1.0
  O  O33  1  0.057  0.909  0.262  1.0
  O  O34  1  0.316  0.500  0.116  1.0
  O  O35  1  0.116  0.316  0.500  1.0
[/CIF]
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