The crystal structure described by Ti2Fe(PO5)2 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom 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 24-49°. There are five 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 two equivalent Ti(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Ti2Fe(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.456
_cell_length_b   7.502
_cell_length_c   7.511
_cell_angle_alpha   90.001
_cell_angle_beta   90.004
_cell_angle_gamma   119.600
_symmetry_Int_Tables_number   1
_cell_volume   365.288
_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  1.000  1.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.369  0.924  0.268  1.0
  O  O3  1  0.631  0.076  0.732  1.0
  O  O4  1  0.131  0.576  0.768  1.0
  O  O5  1  0.869  0.424  0.232  1.0
  O  O6  1  0.736  0.503  0.658  1.0
  O  O7  1  0.764  0.997  0.158  1.0
  O  O8  1  0.236  0.003  0.842  1.0
  O  O9  1  0.264  0.497  0.342  1.0
  O  O10  1  0.400  0.180  0.506  1.0
  O  O11  1  0.900  0.680  0.994  1.0
  O  O12  1  0.600  0.820  0.494  1.0
  O  O13  1  0.100  0.320  0.006  1.0
  O  O14  1  0.647  0.587  0.246  1.0
  O  O15  1  0.147  0.087  0.254  1.0
  O  O16  1  0.353  0.413  0.754  1.0
  O  O17  1  0.853  0.913  0.746  1.0
  O  O18  1  0.086  0.825  0.495  1.0
  O  O19  1  0.586  0.325  0.005  1.0
  O  O20  1  0.914  0.175  0.505  1.0
  O  O21  1  0.414  0.675  0.995  1.0
  P  P22  1  0.250  0.002  0.382  1.0
  P  P23  1  0.750  0.502  0.118  1.0
  P  P24  1  0.750  0.998  0.618  1.0
  P  P25  1  0.250  0.498  0.882  1.0
  Ti  Ti26  1  0.972  0.708  0.724  1.0
  Ti  Ti27  1  0.028  0.292  0.276  1.0
  Ti  Ti28  1  0.472  0.208  0.776  1.0
  Ti  Ti29  1  0.528  0.792  0.224  1.0
[/CIF]
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The crystal structure described by Ti2Fe(PO5)2 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom 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 24-49°. There are five 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 two equivalent Ti(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Ti2Fe(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.456
_cell_length_b   7.502
_cell_length_c   7.511
_cell_angle_alpha   90.001
_cell_angle_beta   90.004
_cell_angle_gamma   119.600
_symmetry_Int_Tables_number   1
_cell_volume   365.288
_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  1.000  1.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.369  0.924  0.268  1.0
  O  O3  1  0.631  0.076  0.732  1.0
  O  O4  1  0.131  0.576  0.768  1.0
  O  O5  1  0.869  0.424  0.232  1.0
  O  O6  1  0.736  0.503  0.658  1.0
  O  O7  1  0.764  0.997  0.158  1.0
  O  O8  1  0.236  0.003  0.842  1.0
  O  O9  1  0.264  0.497  0.342  1.0
  O  O10  1  0.400  0.180  0.506  1.0
  O  O11  1  0.900  0.680  0.994  1.0
  O  O12  1  0.600  0.820  0.494  1.0
  O  O13  1  0.100  0.320  0.006  1.0
  O  O14  1  0.647  0.587  0.246  1.0
  O  O15  1  0.147  0.087  0.254  1.0
  O  O16  1  0.353  0.413  0.754  1.0
  O  O17  1  0.853  0.913  0.746  1.0
  O  O18  1  0.086  0.825  0.495  1.0
  O  O19  1  0.586  0.325  0.005  1.0
  O  O20  1  0.914  0.175  0.505  1.0
  O  O21  1  0.414  0.675  0.995  1.0
  P  P22  1  0.250  0.002  0.382  1.0
  P  P23  1  0.750  0.502  0.118  1.0
  P  P24  1  0.750  0.998  0.618  1.0
  P  P25  1  0.250  0.498  0.882  1.0
  Ti  Ti26  1  0.972  0.708  0.724  1.0
  Ti  Ti27  1  0.028  0.292  0.276  1.0
  Ti  Ti28  1  0.472  0.208  0.776  1.0
  Ti  Ti29  1  0.528  0.792  0.224  1.0
[/CIF]
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