The material described by Pd7Se4 crystallizes in the orthorhombic P2_12_12 space group. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted linear geometry to one Se(1) and one Se(3) atom. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to two equivalent Se(2) and two equivalent Se(3) atoms. In the third Pd site, Pd(3) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), and two equivalent Se(3) atoms. In the fourth Pd site, Pd(4) is bonded in a distorted T-shaped geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Pd(1), two equivalent Pd(3), and two equivalent Pd(4) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Pd(2), two equivalent Pd(3), and two equivalent Pd(4) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Pd(1), one Pd(2), one Pd(4), and two equivalent Pd(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pd7Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   7.037
_cell_length_c   10.366
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.266
_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
  Pd  Pd0  1  0.661  0.874  0.632  1.0
  Pd  Pd1  1  0.661  0.126  0.367  1.0
  Pd  Pd2  1  0.339  0.374  0.868  1.0
  Pd  Pd3  1  0.339  0.626  0.133  1.0
  Pd  Pd4  1  0.323  0.000  1.000  1.0
  Pd  Pd5  1  0.677  0.500  0.500  1.0
  Pd  Pd6  1  0.006  0.914  0.226  1.0
  Pd  Pd7  1  0.006  0.086  0.774  1.0
  Pd  Pd8  1  0.994  0.414  0.274  1.0
  Pd  Pd9  1  0.994  0.586  0.726  1.0
  Pd  Pd10  1  0.351  0.810  0.417  1.0
  Pd  Pd11  1  0.351  0.190  0.583  1.0
  Pd  Pd12  1  0.649  0.310  0.083  1.0
  Pd  Pd13  1  0.649  0.690  0.917  1.0
  Se  Se14  1  0.000  0.000  0.500  1.0
  Se  Se15  1  1.000  0.500  0.000  1.0
  Se  Se16  1  0.169  0.500  0.500  1.0
  Se  Se17  1  0.831  0.000  1.000  1.0
  Se  Se18  1  0.684  0.675  0.280  1.0
  Se  Se19  1  0.684  0.325  0.720  1.0
  Se  Se20  1  0.316  0.175  0.220  1.0
  Se  Se21  1  0.316  0.825  0.780  1.0
[/CIF]
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The material described by Pd7Se4 crystallizes in the orthorhombic P2_12_12 space group. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted linear geometry to one Se(1) and one Se(3) atom. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to two equivalent Se(2) and two equivalent Se(3) atoms. In the third Pd site, Pd(3) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), and two equivalent Se(3) atoms. In the fourth Pd site, Pd(4) is bonded in a distorted T-shaped geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Pd(1), two equivalent Pd(3), and two equivalent Pd(4) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Pd(2), two equivalent Pd(3), and two equivalent Pd(4) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Pd(1), one Pd(2), one Pd(4), and two equivalent Pd(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pd7Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   7.037
_cell_length_c   10.366
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.266
_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
  Pd  Pd0  1  0.661  0.874  0.632  1.0
  Pd  Pd1  1  0.661  0.126  0.367  1.0
  Pd  Pd2  1  0.339  0.374  0.868  1.0
  Pd  Pd3  1  0.339  0.626  0.133  1.0
  Pd  Pd4  1  0.323  0.000  1.000  1.0
  Pd  Pd5  1  0.677  0.500  0.500  1.0
  Pd  Pd6  1  0.006  0.914  0.226  1.0
  Pd  Pd7  1  0.006  0.086  0.774  1.0
  Pd  Pd8  1  0.994  0.414  0.274  1.0
  Pd  Pd9  1  0.994  0.586  0.726  1.0
  Pd  Pd10  1  0.351  0.810  0.417  1.0
  Pd  Pd11  1  0.351  0.190  0.583  1.0
  Pd  Pd12  1  0.649  0.310  0.083  1.0
  Pd  Pd13  1  0.649  0.690  0.917  1.0
  Se  Se14  1  0.000  0.000  0.500  1.0
  Se  Se15  1  1.000  0.500  0.000  1.0
  Se  Se16  1  0.169  0.500  0.500  1.0
  Se  Se17  1  0.831  0.000  1.000  1.0
  Se  Se18  1  0.684  0.675  0.280  1.0
  Se  Se19  1  0.684  0.325  0.720  1.0
  Se  Se20  1  0.316  0.175  0.220  1.0
  Se  Se21  1  0.316  0.825  0.780  1.0
[/CIF]
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