The compound described by CsPtBr3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 6-coordinate geometry to one Br(3), two equivalent Br(1), and three equivalent Br(2) atoms. Pt(1) is bonded in a rectangular see-saw-like geometry to one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to two equivalent Cs(1) and one Pt(1) atom. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Pt(1) atom. In the third Br site, Br(3) is bonded in a distorted T-shaped geometry to one Cs(1) and two equivalent Pt(1) atoms. is represented by the CIF file [CIF]
data_CsPtBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.142
_cell_length_b   11.554
_cell_length_c   16.003
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   950.727
_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
  Cs  Cs0  1  0.750  0.257  0.956  1.0
  Cs  Cs1  1  0.250  0.743  0.044  1.0
  Cs  Cs2  1  0.750  0.243  0.456  1.0
  Cs  Cs3  1  0.250  0.757  0.544  1.0
  Pt  Pt4  1  0.250  0.294  0.692  1.0
  Pt  Pt5  1  0.750  0.706  0.308  1.0
  Pt  Pt6  1  0.250  0.206  0.192  1.0
  Pt  Pt7  1  0.750  0.794  0.808  1.0
  Br  Br8  1  0.250  0.175  0.817  1.0
  Br  Br9  1  0.750  0.825  0.183  1.0
  Br  Br10  1  0.250  0.325  0.317  1.0
  Br  Br11  1  0.750  0.675  0.683  1.0
  Br  Br12  1  0.250  0.408  0.563  1.0
  Br  Br13  1  0.750  0.592  0.437  1.0
  Br  Br14  1  0.250  0.092  0.063  1.0
  Br  Br15  1  0.750  0.908  0.937  1.0
  Br  Br16  1  0.750  0.270  0.688  1.0
  Br  Br17  1  0.250  0.730  0.312  1.0
  Br  Br18  1  0.750  0.230  0.188  1.0
  Br  Br19  1  0.250  0.770  0.812  1.0
[/CIF]
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The compound described by CsPtBr3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 6-coordinate geometry to one Br(3), two equivalent Br(1), and three equivalent Br(2) atoms. Pt(1) is bonded in a rectangular see-saw-like geometry to one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to two equivalent Cs(1) and one Pt(1) atom. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Pt(1) atom. In the third Br site, Br(3) is bonded in a distorted T-shaped geometry to one Cs(1) and two equivalent Pt(1) atoms. is represented by the CIF file [CIF]
data_CsPtBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.142
_cell_length_b   11.554
_cell_length_c   16.003
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   950.727
_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
  Cs  Cs0  1  0.750  0.257  0.956  1.0
  Cs  Cs1  1  0.250  0.743  0.044  1.0
  Cs  Cs2  1  0.750  0.243  0.456  1.0
  Cs  Cs3  1  0.250  0.757  0.544  1.0
  Pt  Pt4  1  0.250  0.294  0.692  1.0
  Pt  Pt5  1  0.750  0.706  0.308  1.0
  Pt  Pt6  1  0.250  0.206  0.192  1.0
  Pt  Pt7  1  0.750  0.794  0.808  1.0
  Br  Br8  1  0.250  0.175  0.817  1.0
  Br  Br9  1  0.750  0.825  0.183  1.0
  Br  Br10  1  0.250  0.325  0.317  1.0
  Br  Br11  1  0.750  0.675  0.683  1.0
  Br  Br12  1  0.250  0.408  0.563  1.0
  Br  Br13  1  0.750  0.592  0.437  1.0
  Br  Br14  1  0.250  0.092  0.063  1.0
  Br  Br15  1  0.750  0.908  0.937  1.0
  Br  Br16  1  0.750  0.270  0.688  1.0
  Br  Br17  1  0.250  0.730  0.312  1.0
  Br  Br18  1  0.750  0.230  0.188  1.0
  Br  Br19  1  0.250  0.770  0.812  1.0
[/CIF]
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