The material structure described by Ti2Sb(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. Sb(1) is bonded in a distorted hexagonal planar 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 27-43°. 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 Sb(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Sb(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.958
_cell_length_b   8.958
_cell_length_c   8.958
_cell_angle_alpha   58.052
_cell_angle_beta   58.052
_cell_angle_gamma   58.052
_symmetry_Int_Tables_number   1
_cell_volume   485.607
_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  0.148  0.148  0.148  1.0
  Ti  Ti1  1  0.352  0.352  0.352  1.0
  Ti  Ti2  1  0.648  0.648  0.648  1.0
  Ti  Ti3  1  0.852  0.852  0.852  1.0
  Sb  Sb4  1  0.000  0.000  0.000  1.0
  Sb  Sb5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.459  0.750  0.041  1.0
  P  P7  1  0.750  0.041  0.459  1.0
  P  P8  1  0.041  0.459  0.750  1.0
  P  P9  1  0.959  0.541  0.250  1.0
  P  P10  1  0.250  0.959  0.541  1.0
  P  P11  1  0.541  0.250  0.959  1.0
  O  O12  1  0.505  0.301  0.117  1.0
  O  O13  1  0.117  0.505  0.301  1.0
  O  O14  1  0.270  0.919  0.063  1.0
  O  O15  1  0.301  0.117  0.505  1.0
  O  O16  1  0.617  0.801  0.005  1.0
  O  O17  1  0.437  0.581  0.230  1.0
  O  O18  1  0.919  0.063  0.270  1.0
  O  O19  1  0.581  0.230  0.437  1.0
  O  O20  1  0.995  0.383  0.199  1.0
  O  O21  1  0.230  0.437  0.581  1.0
  O  O22  1  0.937  0.730  0.081  1.0
  O  O23  1  0.199  0.995  0.383  1.0
  O  O24  1  0.801  0.005  0.617  1.0
  O  O25  1  0.063  0.270  0.919  1.0
  O  O26  1  0.770  0.563  0.419  1.0
  O  O27  1  0.005  0.617  0.801  1.0
  O  O28  1  0.419  0.770  0.563  1.0
  O  O29  1  0.081  0.937  0.730  1.0
  O  O30  1  0.563  0.419  0.770  1.0
  O  O31  1  0.383  0.199  0.995  1.0
  O  O32  1  0.699  0.883  0.495  1.0
  O  O33  1  0.730  0.081  0.937  1.0
  O  O34  1  0.883  0.495  0.699  1.0
  O  O35  1  0.495  0.699  0.883  1.0
[/CIF]
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The material structure described by Ti2Sb(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. Sb(1) is bonded in a distorted hexagonal planar 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 27-43°. 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 Sb(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Sb(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.958
_cell_length_b   8.958
_cell_length_c   8.958
_cell_angle_alpha   58.052
_cell_angle_beta   58.052
_cell_angle_gamma   58.052
_symmetry_Int_Tables_number   1
_cell_volume   485.607
_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  0.148  0.148  0.148  1.0
  Ti  Ti1  1  0.352  0.352  0.352  1.0
  Ti  Ti2  1  0.648  0.648  0.648  1.0
  Ti  Ti3  1  0.852  0.852  0.852  1.0
  Sb  Sb4  1  0.000  0.000  0.000  1.0
  Sb  Sb5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.459  0.750  0.041  1.0
  P  P7  1  0.750  0.041  0.459  1.0
  P  P8  1  0.041  0.459  0.750  1.0
  P  P9  1  0.959  0.541  0.250  1.0
  P  P10  1  0.250  0.959  0.541  1.0
  P  P11  1  0.541  0.250  0.959  1.0
  O  O12  1  0.505  0.301  0.117  1.0
  O  O13  1  0.117  0.505  0.301  1.0
  O  O14  1  0.270  0.919  0.063  1.0
  O  O15  1  0.301  0.117  0.505  1.0
  O  O16  1  0.617  0.801  0.005  1.0
  O  O17  1  0.437  0.581  0.230  1.0
  O  O18  1  0.919  0.063  0.270  1.0
  O  O19  1  0.581  0.230  0.437  1.0
  O  O20  1  0.995  0.383  0.199  1.0
  O  O21  1  0.230  0.437  0.581  1.0
  O  O22  1  0.937  0.730  0.081  1.0
  O  O23  1  0.199  0.995  0.383  1.0
  O  O24  1  0.801  0.005  0.617  1.0
  O  O25  1  0.063  0.270  0.919  1.0
  O  O26  1  0.770  0.563  0.419  1.0
  O  O27  1  0.005  0.617  0.801  1.0
  O  O28  1  0.419  0.770  0.563  1.0
  O  O29  1  0.081  0.937  0.730  1.0
  O  O30  1  0.563  0.419  0.770  1.0
  O  O31  1  0.383  0.199  0.995  1.0
  O  O32  1  0.699  0.883  0.495  1.0
  O  O33  1  0.730  0.081  0.937  1.0
  O  O34  1  0.883  0.495  0.699  1.0
  O  O35  1  0.495  0.699  0.883  1.0
[/CIF]
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