The structure described by Pr3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. Pr(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. Ti(1) is bonded to six equivalent Sb(1) atoms to form face-sharing TiSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Pr(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner, face, and edge-sharing SbPr5Ti2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent Pr(1) and two equivalent Sb(2) atoms. is represented by the CIF file [CIF]
data_Pr3TiSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.587
_cell_length_b   9.587
_cell_length_c   6.209
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   494.269
_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
  Pr  Pr0  1  0.620  1.000  0.250  1.0
  Pr  Pr1  1  0.380  0.000  0.750  1.0
  Pr  Pr2  1  0.000  0.620  0.250  1.0
  Pr  Pr3  1  1.000  0.380  0.750  1.0
  Pr  Pr4  1  0.380  0.380  0.250  1.0
  Pr  Pr5  1  0.620  0.620  0.750  1.0
  Ti  Ti6  1  1.000  1.000  1.000  1.0
  Ti  Ti7  1  1.000  1.000  0.500  1.0
  Sb  Sb8  1  0.250  0.000  0.250  1.0
  Sb  Sb9  1  0.750  1.000  0.750  1.0
  Sb  Sb10  1  0.000  0.250  0.250  1.0
  Sb  Sb11  1  0.000  0.750  0.750  1.0
  Sb  Sb12  1  0.750  0.750  0.250  1.0
  Sb  Sb13  1  0.250  0.250  0.750  1.0
  Sb  Sb14  1  0.333  0.667  1.000  1.0
  Sb  Sb15  1  0.667  0.333  1.000  1.0
  Sb  Sb16  1  0.667  0.333  0.500  1.0
  Sb  Sb17  1  0.333  0.667  0.500  1.0
[/CIF]
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The structure described by Pr3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. Pr(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. Ti(1) is bonded to six equivalent Sb(1) atoms to form face-sharing TiSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Pr(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner, face, and edge-sharing SbPr5Ti2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent Pr(1) and two equivalent Sb(2) atoms. is represented by the CIF file [CIF]
data_Pr3TiSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.587
_cell_length_b   9.587
_cell_length_c   6.209
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   494.269
_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
  Pr  Pr0  1  0.620  1.000  0.250  1.0
  Pr  Pr1  1  0.380  0.000  0.750  1.0
  Pr  Pr2  1  0.000  0.620  0.250  1.0
  Pr  Pr3  1  1.000  0.380  0.750  1.0
  Pr  Pr4  1  0.380  0.380  0.250  1.0
  Pr  Pr5  1  0.620  0.620  0.750  1.0
  Ti  Ti6  1  1.000  1.000  1.000  1.0
  Ti  Ti7  1  1.000  1.000  0.500  1.0
  Sb  Sb8  1  0.250  0.000  0.250  1.0
  Sb  Sb9  1  0.750  1.000  0.750  1.0
  Sb  Sb10  1  0.000  0.250  0.250  1.0
  Sb  Sb11  1  0.000  0.750  0.750  1.0
  Sb  Sb12  1  0.750  0.750  0.250  1.0
  Sb  Sb13  1  0.250  0.250  0.750  1.0
  Sb  Sb14  1  0.333  0.667  1.000  1.0
  Sb  Sb15  1  0.667  0.333  1.000  1.0
  Sb  Sb16  1  0.667  0.333  0.500  1.0
  Sb  Sb17  1  0.333  0.667  0.500  1.0
[/CIF]
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