The material described by Ti2Cr(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. Cr(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-43°. 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 Cr(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Cr(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.717
_cell_length_b   8.717
_cell_length_c   8.717
_cell_angle_alpha   59.592
_cell_angle_beta   59.592
_cell_angle_gamma   59.592
_symmetry_Int_Tables_number   1
_cell_volume   463.972
_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  0.856  0.856  0.856  1.0
  Ti  Ti1  1  0.644  0.644  0.644  1.0
  Ti  Ti2  1  0.356  0.356  0.356  1.0
  Ti  Ti3  1  0.144  0.144  0.144  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.041  0.750  0.459  1.0
  P  P7  1  0.750  0.459  0.041  1.0
  P  P8  1  0.459  0.041  0.750  1.0
  P  P9  1  0.541  0.959  0.250  1.0
  P  P10  1  0.250  0.541  0.959  1.0
  P  P11  1  0.959  0.250  0.541  1.0
  O  O12  1  0.497  0.878  0.697  1.0
  O  O13  1  0.878  0.697  0.497  1.0
  O  O14  1  0.732  0.942  0.083  1.0
  O  O15  1  0.697  0.497  0.878  1.0
  O  O16  1  0.378  0.997  0.197  1.0
  O  O17  1  0.558  0.768  0.417  1.0
  O  O18  1  0.083  0.732  0.942  1.0
  O  O19  1  0.417  0.558  0.768  1.0
  O  O20  1  0.003  0.803  0.622  1.0
  O  O21  1  0.768  0.417  0.558  1.0
  O  O22  1  0.058  0.917  0.268  1.0
  O  O23  1  0.803  0.622  0.003  1.0
  O  O24  1  0.197  0.378  0.997  1.0
  O  O25  1  0.942  0.083  0.732  1.0
  O  O26  1  0.232  0.583  0.442  1.0
  O  O27  1  0.997  0.197  0.378  1.0
  O  O28  1  0.583  0.442  0.232  1.0
  O  O29  1  0.917  0.268  0.058  1.0
  O  O30  1  0.442  0.232  0.583  1.0
  O  O31  1  0.622  0.003  0.803  1.0
  O  O32  1  0.303  0.503  0.122  1.0
  O  O33  1  0.268  0.058  0.917  1.0
  O  O34  1  0.122  0.303  0.503  1.0
  O  O35  1  0.503  0.122  0.303  1.0
[/CIF]
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The material described by Ti2Cr(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. Cr(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-43°. 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 Cr(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Cr(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.717
_cell_length_b   8.717
_cell_length_c   8.717
_cell_angle_alpha   59.592
_cell_angle_beta   59.592
_cell_angle_gamma   59.592
_symmetry_Int_Tables_number   1
_cell_volume   463.972
_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  0.856  0.856  0.856  1.0
  Ti  Ti1  1  0.644  0.644  0.644  1.0
  Ti  Ti2  1  0.356  0.356  0.356  1.0
  Ti  Ti3  1  0.144  0.144  0.144  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.041  0.750  0.459  1.0
  P  P7  1  0.750  0.459  0.041  1.0
  P  P8  1  0.459  0.041  0.750  1.0
  P  P9  1  0.541  0.959  0.250  1.0
  P  P10  1  0.250  0.541  0.959  1.0
  P  P11  1  0.959  0.250  0.541  1.0
  O  O12  1  0.497  0.878  0.697  1.0
  O  O13  1  0.878  0.697  0.497  1.0
  O  O14  1  0.732  0.942  0.083  1.0
  O  O15  1  0.697  0.497  0.878  1.0
  O  O16  1  0.378  0.997  0.197  1.0
  O  O17  1  0.558  0.768  0.417  1.0
  O  O18  1  0.083  0.732  0.942  1.0
  O  O19  1  0.417  0.558  0.768  1.0
  O  O20  1  0.003  0.803  0.622  1.0
  O  O21  1  0.768  0.417  0.558  1.0
  O  O22  1  0.058  0.917  0.268  1.0
  O  O23  1  0.803  0.622  0.003  1.0
  O  O24  1  0.197  0.378  0.997  1.0
  O  O25  1  0.942  0.083  0.732  1.0
  O  O26  1  0.232  0.583  0.442  1.0
  O  O27  1  0.997  0.197  0.378  1.0
  O  O28  1  0.583  0.442  0.232  1.0
  O  O29  1  0.917  0.268  0.058  1.0
  O  O30  1  0.442  0.232  0.583  1.0
  O  O31  1  0.622  0.003  0.803  1.0
  O  O32  1  0.303  0.503  0.122  1.0
  O  O33  1  0.268  0.058  0.917  1.0
  O  O34  1  0.122  0.303  0.503  1.0
  O  O35  1  0.503  0.122  0.303  1.0
[/CIF]
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