The material structure described by Cs2Pt crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to five equivalent Pt(1) atoms to form distorted CsPt5 trigonal bipyramids that share corners with twelve equivalent Cs(2)Pt6 octahedra, corners with eight equivalent Cs(1)Pt5 trigonal bipyramids, edges with six equivalent Cs(1)Pt5 trigonal bipyramids, and faces with six equivalent Cs(2)Pt6 octahedra. The corner-sharing octahedral tilt angles range from 30-60°. In the second Cs site, Cs(2) is bonded to six equivalent Pt(1) atoms to form distorted CsPt6 octahedra that share corners with twelve equivalent Cs(2)Pt6 octahedra, corners with twelve equivalent Cs(1)Pt5 trigonal bipyramids, edges with six equivalent Cs(2)Pt6 octahedra, faces with two equivalent Cs(2)Pt6 octahedra, and faces with six equivalent Cs(1)Pt5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. Pt(1) is bonded in a 11-coordinate geometry to five equivalent Cs(1) and six equivalent Cs(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.807
_cell_length_b   5.807
_cell_length_c   7.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   230.640
_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
  Cs  Cs0  1  0.667  0.333  0.250  1.0
  Cs  Cs1  1  0.333  0.667  0.750  1.0
  Cs  Cs2  1  0.000  0.000  0.000  1.0
  Cs  Cs3  1  0.000  0.000  0.500  1.0
  Pt  Pt4  1  0.667  0.333  0.750  1.0
  Pt  Pt5  1  0.333  0.667  0.250  1.0
[/CIF]
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The material structure described by Cs2Pt crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to five equivalent Pt(1) atoms to form distorted CsPt5 trigonal bipyramids that share corners with twelve equivalent Cs(2)Pt6 octahedra, corners with eight equivalent Cs(1)Pt5 trigonal bipyramids, edges with six equivalent Cs(1)Pt5 trigonal bipyramids, and faces with six equivalent Cs(2)Pt6 octahedra. The corner-sharing octahedral tilt angles range from 30-60°. In the second Cs site, Cs(2) is bonded to six equivalent Pt(1) atoms to form distorted CsPt6 octahedra that share corners with twelve equivalent Cs(2)Pt6 octahedra, corners with twelve equivalent Cs(1)Pt5 trigonal bipyramids, edges with six equivalent Cs(2)Pt6 octahedra, faces with two equivalent Cs(2)Pt6 octahedra, and faces with six equivalent Cs(1)Pt5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. Pt(1) is bonded in a 11-coordinate geometry to five equivalent Cs(1) and six equivalent Cs(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.807
_cell_length_b   5.807
_cell_length_c   7.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   230.640
_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
  Cs  Cs0  1  0.667  0.333  0.250  1.0
  Cs  Cs1  1  0.333  0.667  0.750  1.0
  Cs  Cs2  1  0.000  0.000  0.000  1.0
  Cs  Cs3  1  0.000  0.000  0.500  1.0
  Pt  Pt4  1  0.667  0.333  0.750  1.0
  Pt  Pt5  1  0.333  0.667  0.250  1.0
[/CIF]
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