The crystal structure described by TiFe(PO4)2 crystallizes in the monoclinic P2_1/m space group. Ti(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted TiO6 pentagonal pyramids that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent Ti(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Ti(1)O6 pentagonal pyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Ti(1)O6 pentagonal pyramid, and  an edgeedge with one Ti(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 30-62°. There are six 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 bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_TiFe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.985
_cell_length_b   6.030
_cell_length_c   9.999
_cell_angle_alpha   89.999
_cell_angle_beta   89.654
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   300.549
_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
  Fe  Fe0  1  0.028  0.750  0.729  1.0
  Fe  Fe1  1  0.972  0.250  0.271  1.0
  O  O2  1  0.359  0.250  0.947  1.0
  O  O3  1  0.641  0.750  0.053  1.0
  O  O4  1  0.254  0.750  0.894  1.0
  O  O5  1  0.746  0.250  0.106  1.0
  O  O6  1  0.810  0.250  0.646  1.0
  O  O7  1  0.190  0.750  0.354  1.0
  O  O8  1  0.863  0.750  0.547  1.0
  O  O9  1  0.137  0.250  0.453  1.0
  O  O10  1  0.693  0.954  0.831  1.0
  O  O11  1  0.693  0.546  0.831  1.0
  O  O12  1  0.307  0.454  0.169  1.0
  O  O13  1  0.307  0.046  0.169  1.0
  O  O14  1  0.264  0.055  0.674  1.0
  O  O15  1  0.263  0.445  0.674  1.0
  O  O16  1  0.736  0.945  0.326  1.0
  O  O17  1  0.737  0.555  0.326  1.0
  P  P18  1  0.556  0.750  0.903  1.0
  P  P19  1  0.444  0.250  0.097  1.0
  P  P20  1  0.109  0.250  0.603  1.0
  P  P21  1  0.891  0.750  0.397  1.0
  Ti  Ti22  1  0.530  0.250  0.776  1.0
  Ti  Ti23  1  0.470  0.750  0.224  1.0
[/CIF]
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The crystal structure described by TiFe(PO4)2 crystallizes in the monoclinic P2_1/m space group. Ti(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted TiO6 pentagonal pyramids that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent Ti(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Ti(1)O6 pentagonal pyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Ti(1)O6 pentagonal pyramid, and  an edgeedge with one Ti(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 30-62°. There are six 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 bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_TiFe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.985
_cell_length_b   6.030
_cell_length_c   9.999
_cell_angle_alpha   89.999
_cell_angle_beta   89.654
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   300.549
_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
  Fe  Fe0  1  0.028  0.750  0.729  1.0
  Fe  Fe1  1  0.972  0.250  0.271  1.0
  O  O2  1  0.359  0.250  0.947  1.0
  O  O3  1  0.641  0.750  0.053  1.0
  O  O4  1  0.254  0.750  0.894  1.0
  O  O5  1  0.746  0.250  0.106  1.0
  O  O6  1  0.810  0.250  0.646  1.0
  O  O7  1  0.190  0.750  0.354  1.0
  O  O8  1  0.863  0.750  0.547  1.0
  O  O9  1  0.137  0.250  0.453  1.0
  O  O10  1  0.693  0.954  0.831  1.0
  O  O11  1  0.693  0.546  0.831  1.0
  O  O12  1  0.307  0.454  0.169  1.0
  O  O13  1  0.307  0.046  0.169  1.0
  O  O14  1  0.264  0.055  0.674  1.0
  O  O15  1  0.263  0.445  0.674  1.0
  O  O16  1  0.736  0.945  0.326  1.0
  O  O17  1  0.737  0.555  0.326  1.0
  P  P18  1  0.556  0.750  0.903  1.0
  P  P19  1  0.444  0.250  0.097  1.0
  P  P20  1  0.109  0.250  0.603  1.0
  P  P21  1  0.891  0.750  0.397  1.0
  Ti  Ti22  1  0.530  0.250  0.776  1.0
  Ti  Ti23  1  0.470  0.750  0.224  1.0
[/CIF]
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