The compound described by Ti3Fe(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Fe(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. There are eight inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fifth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. In the seventh O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.892
_cell_length_b   8.892
_cell_length_c   8.892
_cell_angle_alpha   58.386
_cell_angle_beta   58.386
_cell_angle_gamma   58.386
_symmetry_Int_Tables_number   1
_cell_volume   478.828
_cell_formula_units_Z   1
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  0.861  0.861  0.861  1.0
  Ti  Ti1  1  0.641  0.641  0.641  1.0
  Ti  Ti2  1  0.359  0.359  0.359  1.0
  Fe  Fe3  1  0.143  0.143  0.143  1.0
  P  P4  1  0.252  0.530  0.968  1.0
  P  P5  1  0.968  0.252  0.530  1.0
  P  P6  1  0.530  0.968  0.252  1.0
  P  P7  1  0.465  0.031  0.755  1.0
  P  P8  1  0.031  0.755  0.465  1.0
  P  P9  1  0.755  0.465  0.031  1.0
  O  O10  1  0.720  0.501  0.860  1.0
  O  O11  1  0.501  0.860  0.720  1.0
  O  O12  1  0.076  0.708  0.940  1.0
  O  O13  1  0.860  0.720  0.501  1.0
  O  O14  1  0.424  0.566  0.790  1.0
  O  O15  1  0.235  0.359  0.986  1.0
  O  O16  1  0.940  0.076  0.708  1.0
  O  O17  1  0.790  0.424  0.566  1.0
  O  O18  1  0.566  0.790  0.424  1.0
  O  O19  1  0.636  0.001  0.783  1.0
  O  O20  1  0.287  0.051  0.927  1.0
  O  O21  1  0.001  0.783  0.636  1.0
  O  O22  1  0.986  0.235  0.359  1.0
  O  O23  1  0.708  0.940  0.076  1.0
  O  O24  1  0.359  0.986  0.235  1.0
  O  O25  1  0.435  0.210  0.581  1.0
  O  O26  1  0.210  0.581  0.435  1.0
  O  O27  1  0.051  0.927  0.287  1.0
  O  O28  1  0.783  0.636  0.001  1.0
  O  O29  1  0.581  0.435  0.210  1.0
  O  O30  1  0.139  0.280  0.500  1.0
  O  O31  1  0.927  0.287  0.051  1.0
  O  O32  1  0.500  0.139  0.280  1.0
  O  O33  1  0.280  0.500  0.139  1.0
[/CIF]
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The compound described by Ti3Fe(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Fe(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. There are eight inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fifth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. In the seventh O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.892
_cell_length_b   8.892
_cell_length_c   8.892
_cell_angle_alpha   58.386
_cell_angle_beta   58.386
_cell_angle_gamma   58.386
_symmetry_Int_Tables_number   1
_cell_volume   478.828
_cell_formula_units_Z   1
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  0.861  0.861  0.861  1.0
  Ti  Ti1  1  0.641  0.641  0.641  1.0
  Ti  Ti2  1  0.359  0.359  0.359  1.0
  Fe  Fe3  1  0.143  0.143  0.143  1.0
  P  P4  1  0.252  0.530  0.968  1.0
  P  P5  1  0.968  0.252  0.530  1.0
  P  P6  1  0.530  0.968  0.252  1.0
  P  P7  1  0.465  0.031  0.755  1.0
  P  P8  1  0.031  0.755  0.465  1.0
  P  P9  1  0.755  0.465  0.031  1.0
  O  O10  1  0.720  0.501  0.860  1.0
  O  O11  1  0.501  0.860  0.720  1.0
  O  O12  1  0.076  0.708  0.940  1.0
  O  O13  1  0.860  0.720  0.501  1.0
  O  O14  1  0.424  0.566  0.790  1.0
  O  O15  1  0.235  0.359  0.986  1.0
  O  O16  1  0.940  0.076  0.708  1.0
  O  O17  1  0.790  0.424  0.566  1.0
  O  O18  1  0.566  0.790  0.424  1.0
  O  O19  1  0.636  0.001  0.783  1.0
  O  O20  1  0.287  0.051  0.927  1.0
  O  O21  1  0.001  0.783  0.636  1.0
  O  O22  1  0.986  0.235  0.359  1.0
  O  O23  1  0.708  0.940  0.076  1.0
  O  O24  1  0.359  0.986  0.235  1.0
  O  O25  1  0.435  0.210  0.581  1.0
  O  O26  1  0.210  0.581  0.435  1.0
  O  O27  1  0.051  0.927  0.287  1.0
  O  O28  1  0.783  0.636  0.001  1.0
  O  O29  1  0.581  0.435  0.210  1.0
  O  O30  1  0.139  0.280  0.500  1.0
  O  O31  1  0.927  0.287  0.051  1.0
  O  O32  1  0.500  0.139  0.280  1.0
  O  O33  1  0.280  0.500  0.139  1.0
[/CIF]
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