The crystal structure described by Pt2HgSe3 is Ilmenite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded to six equivalent Se(1) atoms to form PtSe6 octahedra that share corners with six equivalent Hg(1)Pt3Se3 octahedra and edges with six equivalent Pt(2)Hg2Se4 octahedra. The corner-sharing octahedral tilt angles are 18°. In the second Pt site, Pt(2) is bonded to two equivalent Hg(1) and four equivalent Se(1) atoms to form PtHg2Se4 octahedra that share edges with two equivalent Pt(1)Se6 octahedra, edges with two equivalent Hg(1)Pt3Se3 octahedra, and edges with four equivalent Pt(2)Hg2Se4 octahedra. Hg(1) is bonded to three equivalent Pt(2) and three equivalent Se(1) atoms to form distorted HgPt3Se3 octahedra that share corners with three equivalent Pt(1)Se6 octahedra, corners with three equivalent Hg(1)Pt3Se3 octahedra, and edges with three equivalent Pt(2)Hg2Se4 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Se(1) is bonded in a distorted see-saw-like geometry to one Pt(1), two equivalent Pt(2), and one Hg(1) atom. is represented by the CIF file [CIF]
data_HgPt2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.424
_cell_length_b   7.424
_cell_length_c   5.445
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   259.854
_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
  Hg  Hg0  1  0.333  0.667  0.653  1.0
  Hg  Hg1  1  0.667  0.333  0.347  1.0
  Pt  Pt2  1  0.000  0.000  0.000  1.0
  Pt  Pt3  1  0.500  0.500  0.000  1.0
  Pt  Pt4  1  0.000  0.500  0.000  1.0
  Pt  Pt5  1  0.500  0.000  0.000  1.0
  Se  Se6  1  0.828  0.656  0.765  1.0
  Se  Se7  1  0.828  0.172  0.765  1.0
  Se  Se8  1  0.344  0.172  0.765  1.0
  Se  Se9  1  0.172  0.344  0.235  1.0
  Se  Se10  1  0.172  0.828  0.235  1.0
  Se  Se11  1  0.656  0.828  0.235  1.0
[/CIF]
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The crystal structure described by Pt2HgSe3 is Ilmenite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded to six equivalent Se(1) atoms to form PtSe6 octahedra that share corners with six equivalent Hg(1)Pt3Se3 octahedra and edges with six equivalent Pt(2)Hg2Se4 octahedra. The corner-sharing octahedral tilt angles are 18°. In the second Pt site, Pt(2) is bonded to two equivalent Hg(1) and four equivalent Se(1) atoms to form PtHg2Se4 octahedra that share edges with two equivalent Pt(1)Se6 octahedra, edges with two equivalent Hg(1)Pt3Se3 octahedra, and edges with four equivalent Pt(2)Hg2Se4 octahedra. Hg(1) is bonded to three equivalent Pt(2) and three equivalent Se(1) atoms to form distorted HgPt3Se3 octahedra that share corners with three equivalent Pt(1)Se6 octahedra, corners with three equivalent Hg(1)Pt3Se3 octahedra, and edges with three equivalent Pt(2)Hg2Se4 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Se(1) is bonded in a distorted see-saw-like geometry to one Pt(1), two equivalent Pt(2), and one Hg(1) atom. is represented by the CIF file [CIF]
data_HgPt2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.424
_cell_length_b   7.424
_cell_length_c   5.445
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   259.854
_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
  Hg  Hg0  1  0.333  0.667  0.653  1.0
  Hg  Hg1  1  0.667  0.333  0.347  1.0
  Pt  Pt2  1  0.000  0.000  0.000  1.0
  Pt  Pt3  1  0.500  0.500  0.000  1.0
  Pt  Pt4  1  0.000  0.500  0.000  1.0
  Pt  Pt5  1  0.500  0.000  0.000  1.0
  Se  Se6  1  0.828  0.656  0.765  1.0
  Se  Se7  1  0.828  0.172  0.765  1.0
  Se  Se8  1  0.344  0.172  0.765  1.0
  Se  Se9  1  0.172  0.344  0.235  1.0
  Se  Se10  1  0.172  0.828  0.235  1.0
  Se  Se11  1  0.656  0.828  0.235  1.0
[/CIF]
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