The material described by Pr3PtI3 is Ilmenite-like structured and crystallizes in the tetragonal I4_122 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent Pt(1), two equivalent I(1), and two equivalent I(2) atoms to form a mixture of distorted corner and edge-sharing PrPt2I4 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Pr site, Pr(2) is bonded to two equivalent Pt(1) and four equivalent I(1) atoms to form a mixture of corner and edge-sharing PrPt2I4 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Pt(1) is bonded to two equivalent Pr(2) and four equivalent Pr(1) atoms to form edge-sharing PtPr6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to two equivalent Pr(1) and two equivalent Pr(2) atoms. In the second I site, I(2) is bonded in a rectangular see-saw-like geometry to four equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_Pr3PtI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.940
_cell_length_b   10.940
_cell_length_c   10.940
_cell_angle_alpha   109.278
_cell_angle_beta   109.856
_cell_angle_gamma   109.275
_symmetry_Int_Tables_number   1
_cell_volume   1007.992
_cell_formula_units_Z   4
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  0.041  0.269  0.022  1.0
  Pr  Pr1  1  0.748  0.020  0.478  1.0
  Pr  Pr2  1  0.269  0.750  0.231  1.0
  Pr  Pr3  1  0.481  0.750  0.019  1.0
  Pr  Pr4  1  0.752  0.231  0.272  1.0
  Pr  Pr5  1  0.022  0.480  0.752  1.0
  Pr  Pr6  1  0.228  0.269  0.748  1.0
  Pr  Pr7  1  0.478  0.231  0.459  1.0
  Pr  Pr8  1  0.459  0.480  0.228  1.0
  Pr  Pr9  1  0.272  0.020  0.041  1.0
  Pr  Pr10  1  0.019  0.038  0.269  1.0
  Pr  Pr11  1  0.231  0.462  0.481  1.0
  Pt  Pt12  1  0.500  1.000  0.250  1.0
  Pt  Pt13  1  0.250  0.500  0.000  1.0
  Pt  Pt14  1  0.250  0.250  0.250  1.0
  Pt  Pt15  1  0.000  0.250  0.500  1.0
  I  I16  1  0.759  0.741  0.251  1.0
  I  I17  1  0.990  0.508  0.249  1.0
  I  I18  1  0.249  0.759  0.741  1.0
  I  I19  1  0.759  0.517  0.509  1.0
  I  I20  1  0.509  0.250  0.991  1.0
  I  I21  1  0.741  0.992  0.982  1.0
  I  I22  1  0.991  0.983  0.741  1.0
  I  I23  1  0.518  0.508  0.759  1.0
  I  I24  1  0.251  0.992  0.510  1.0
  I  I25  1  0.741  0.250  0.758  1.0
  I  I26  1  0.510  0.759  0.518  1.0
  I  I27  1  0.982  0.741  0.990  1.0
[/CIF]
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The material described by Pr3PtI3 is Ilmenite-like structured and crystallizes in the tetragonal I4_122 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent Pt(1), two equivalent I(1), and two equivalent I(2) atoms to form a mixture of distorted corner and edge-sharing PrPt2I4 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Pr site, Pr(2) is bonded to two equivalent Pt(1) and four equivalent I(1) atoms to form a mixture of corner and edge-sharing PrPt2I4 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Pt(1) is bonded to two equivalent Pr(2) and four equivalent Pr(1) atoms to form edge-sharing PtPr6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to two equivalent Pr(1) and two equivalent Pr(2) atoms. In the second I site, I(2) is bonded in a rectangular see-saw-like geometry to four equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_Pr3PtI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.940
_cell_length_b   10.940
_cell_length_c   10.940
_cell_angle_alpha   109.278
_cell_angle_beta   109.856
_cell_angle_gamma   109.275
_symmetry_Int_Tables_number   1
_cell_volume   1007.992
_cell_formula_units_Z   4
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  0.041  0.269  0.022  1.0
  Pr  Pr1  1  0.748  0.020  0.478  1.0
  Pr  Pr2  1  0.269  0.750  0.231  1.0
  Pr  Pr3  1  0.481  0.750  0.019  1.0
  Pr  Pr4  1  0.752  0.231  0.272  1.0
  Pr  Pr5  1  0.022  0.480  0.752  1.0
  Pr  Pr6  1  0.228  0.269  0.748  1.0
  Pr  Pr7  1  0.478  0.231  0.459  1.0
  Pr  Pr8  1  0.459  0.480  0.228  1.0
  Pr  Pr9  1  0.272  0.020  0.041  1.0
  Pr  Pr10  1  0.019  0.038  0.269  1.0
  Pr  Pr11  1  0.231  0.462  0.481  1.0
  Pt  Pt12  1  0.500  1.000  0.250  1.0
  Pt  Pt13  1  0.250  0.500  0.000  1.0
  Pt  Pt14  1  0.250  0.250  0.250  1.0
  Pt  Pt15  1  0.000  0.250  0.500  1.0
  I  I16  1  0.759  0.741  0.251  1.0
  I  I17  1  0.990  0.508  0.249  1.0
  I  I18  1  0.249  0.759  0.741  1.0
  I  I19  1  0.759  0.517  0.509  1.0
  I  I20  1  0.509  0.250  0.991  1.0
  I  I21  1  0.741  0.992  0.982  1.0
  I  I22  1  0.991  0.983  0.741  1.0
  I  I23  1  0.518  0.508  0.759  1.0
  I  I24  1  0.251  0.992  0.510  1.0
  I  I25  1  0.741  0.250  0.758  1.0
  I  I26  1  0.510  0.759  0.518  1.0
  I  I27  1  0.982  0.741  0.990  1.0
[/CIF]
.