The compound described by Pt5Se4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Pt sites. In the first Pt site, Pt(1) is bonded to one Pt(1), one Pt(2), one Pt(3), one Se(1), and two equivalent Se(2) atoms to form distorted PtPt3Se3 octahedra that share  a cornercorner with one Pt(1)Pt3Se3 octahedra, corners with two equivalent Se(2)Pt4 tetrahedra, corners with three equivalent Se(1)Pt4 tetrahedra,  an edgeedge with one Pt(1)Pt3Se3 octahedra,  an edgeedge with one Se(1)Pt4 tetrahedra, and  an edgeedge with one Se(2)Pt4 tetrahedra. The corner-sharing octahedra are not tilted. In the second Pt site, Pt(2) is bonded in a 6-coordinate geometry to one Pt(1), one Pt(3), two equivalent Se(1), and two equivalent Se(2) atoms. In the third Pt site, Pt(3) is bonded in a distorted linear geometry to two equivalent Pt(1), two equivalent Pt(2), and two equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Pt(1), one Pt(3), and two equivalent Pt(2) atoms to form SePt4 tetrahedra that share corners with three equivalent Pt(1)Pt3Se3 octahedra, corners with three equivalent Se(1)Pt4 tetrahedra, corners with six equivalent Se(2)Pt4 tetrahedra, and  an edgeedge with one Pt(1)Pt3Se3 octahedra. The corner-sharing octahedral tilt angles range from 14-85°. In the second Se site, Se(2) is bonded to two equivalent Pt(1) and two equivalent Pt(2) atoms to form SePt4 tetrahedra that share corners with two equivalent Pt(1)Pt3Se3 octahedra, corners with two equivalent Se(2)Pt4 tetrahedra, corners with six equivalent Se(1)Pt4 tetrahedra,  an edgeedge with one Pt(1)Pt3Se3 octahedra, and  an edgeedge with one Se(2)Pt4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. is represented by the CIF card [CIF]
data_Pt5Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.660
_cell_length_b   6.613
_cell_length_c   11.210
_cell_angle_alpha   101.534
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   338.486
_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
  Pt  Pt0  1  0.668  0.668  0.998  1.0
  Pt  Pt1  1  0.168  0.332  0.502  1.0
  Pt  Pt2  1  0.332  0.332  0.002  1.0
  Pt  Pt3  1  0.832  0.668  0.498  1.0
  Pt  Pt4  1  0.338  0.777  0.827  1.0
  Pt  Pt5  1  0.838  0.223  0.673  1.0
  Pt  Pt6  1  0.662  0.223  0.173  1.0
  Pt  Pt7  1  0.162  0.777  0.327  1.0
  Pt  Pt8  1  0.000  0.000  0.000  1.0
  Pt  Pt9  1  0.500  0.000  0.500  1.0
  Se  Se10  1  0.635  0.089  0.862  1.0
  Se  Se11  1  0.135  0.911  0.638  1.0
  Se  Se12  1  0.365  0.911  0.138  1.0
  Se  Se13  1  0.865  0.089  0.362  1.0
  Se  Se14  1  0.040  0.486  0.856  1.0
  Se  Se15  1  0.540  0.514  0.644  1.0
  Se  Se16  1  0.960  0.514  0.144  1.0
  Se  Se17  1  0.460  0.486  0.356  1.0
[/CIF]
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The compound described by Pt5Se4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Pt sites. In the first Pt site, Pt(1) is bonded to one Pt(1), one Pt(2), one Pt(3), one Se(1), and two equivalent Se(2) atoms to form distorted PtPt3Se3 octahedra that share  a cornercorner with one Pt(1)Pt3Se3 octahedra, corners with two equivalent Se(2)Pt4 tetrahedra, corners with three equivalent Se(1)Pt4 tetrahedra,  an edgeedge with one Pt(1)Pt3Se3 octahedra,  an edgeedge with one Se(1)Pt4 tetrahedra, and  an edgeedge with one Se(2)Pt4 tetrahedra. The corner-sharing octahedra are not tilted. In the second Pt site, Pt(2) is bonded in a 6-coordinate geometry to one Pt(1), one Pt(3), two equivalent Se(1), and two equivalent Se(2) atoms. In the third Pt site, Pt(3) is bonded in a distorted linear geometry to two equivalent Pt(1), two equivalent Pt(2), and two equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Pt(1), one Pt(3), and two equivalent Pt(2) atoms to form SePt4 tetrahedra that share corners with three equivalent Pt(1)Pt3Se3 octahedra, corners with three equivalent Se(1)Pt4 tetrahedra, corners with six equivalent Se(2)Pt4 tetrahedra, and  an edgeedge with one Pt(1)Pt3Se3 octahedra. The corner-sharing octahedral tilt angles range from 14-85°. In the second Se site, Se(2) is bonded to two equivalent Pt(1) and two equivalent Pt(2) atoms to form SePt4 tetrahedra that share corners with two equivalent Pt(1)Pt3Se3 octahedra, corners with two equivalent Se(2)Pt4 tetrahedra, corners with six equivalent Se(1)Pt4 tetrahedra,  an edgeedge with one Pt(1)Pt3Se3 octahedra, and  an edgeedge with one Se(2)Pt4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. is represented by the CIF card [CIF]
data_Pt5Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.660
_cell_length_b   6.613
_cell_length_c   11.210
_cell_angle_alpha   101.534
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   338.486
_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
  Pt  Pt0  1  0.668  0.668  0.998  1.0
  Pt  Pt1  1  0.168  0.332  0.502  1.0
  Pt  Pt2  1  0.332  0.332  0.002  1.0
  Pt  Pt3  1  0.832  0.668  0.498  1.0
  Pt  Pt4  1  0.338  0.777  0.827  1.0
  Pt  Pt5  1  0.838  0.223  0.673  1.0
  Pt  Pt6  1  0.662  0.223  0.173  1.0
  Pt  Pt7  1  0.162  0.777  0.327  1.0
  Pt  Pt8  1  0.000  0.000  0.000  1.0
  Pt  Pt9  1  0.500  0.000  0.500  1.0
  Se  Se10  1  0.635  0.089  0.862  1.0
  Se  Se11  1  0.135  0.911  0.638  1.0
  Se  Se12  1  0.365  0.911  0.138  1.0
  Se  Se13  1  0.865  0.089  0.362  1.0
  Se  Se14  1  0.040  0.486  0.856  1.0
  Se  Se15  1  0.540  0.514  0.644  1.0
  Se  Se16  1  0.960  0.514  0.144  1.0
  Se  Se17  1  0.460  0.486  0.356  1.0
[/CIF]
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