The material described by P3Se4I is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P3Se4I clusters. There are three inequivalent P sites. In the first P site, P(1) is bonded in a trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(4) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one P(3), one Se(2), and one I(1) atom. In the third P site, P(3) is bonded in a distorted trigonal non-coplanar geometry to one P(2), one Se(1), and one Se(3) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in an L-shaped geometry to one P(1) and one P(3) atom. In the second Se site, Se(2) is bonded in a water-like geometry to one P(1) and one P(2) atom. In the third Se site, Se(3) is bonded in a distorted water-like geometry to one P(3) and one Se(4) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one P(1) and one Se(3) atom. I(1) is bonded in a single-bond geometry to one P(2) atom. is represented by the CIF card [CIF]
data_P3Se4I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.728
_cell_length_b   11.654
_cell_length_c   14.610
_cell_angle_alpha   61.755
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1009.186
_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
  P  P0  1  0.152  0.821  0.127  1.0
  P  P1  1  0.652  0.179  0.373  1.0
  P  P2  1  0.848  0.179  0.873  1.0
  P  P3  1  0.348  0.821  0.627  1.0
  P  P4  1  0.906  0.674  0.991  1.0
  P  P5  1  0.406  0.326  0.509  1.0
  P  P6  1  0.094  0.326  0.009  1.0
  P  P7  1  0.594  0.674  0.491  1.0
  P  P8  1  0.224  0.711  0.954  1.0
  P  P9  1  0.724  0.289  0.546  1.0
  P  P10  1  0.776  0.289  0.046  1.0
  P  P11  1  0.276  0.711  0.454  1.0
  Se  Se12  1  0.289  0.891  0.968  1.0
  Se  Se13  1  0.789  0.109  0.532  1.0
  Se  Se14  1  0.711  0.109  0.032  1.0
  Se  Se15  1  0.211  0.891  0.468  1.0
  Se  Se16  1  0.850  0.745  0.108  1.0
  Se  Se17  1  0.350  0.255  0.392  1.0
  Se  Se18  1  0.150  0.255  0.892  1.0
  Se  Se19  1  0.650  0.745  0.608  1.0
  Se  Se20  1  0.326  0.545  0.106  1.0
  Se  Se21  1  0.826  0.455  0.394  1.0
  Se  Se22  1  0.674  0.455  0.894  1.0
  Se  Se23  1  0.174  0.545  0.606  1.0
  Se  Se24  1  0.322  0.639  0.221  1.0
  Se  Se25  1  0.822  0.361  0.279  1.0
  Se  Se26  1  0.678  0.361  0.779  1.0
  Se  Se27  1  0.178  0.639  0.721  1.0
  I  I28  1  0.775  0.850  0.820  1.0
  I  I29  1  0.275  0.150  0.680  1.0
  I  I30  1  0.225  0.150  0.180  1.0
  I  I31  1  0.725  0.850  0.320  1.0
[/CIF]
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The material described by P3Se4I is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P3Se4I clusters. There are three inequivalent P sites. In the first P site, P(1) is bonded in a trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(4) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one P(3), one Se(2), and one I(1) atom. In the third P site, P(3) is bonded in a distorted trigonal non-coplanar geometry to one P(2), one Se(1), and one Se(3) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in an L-shaped geometry to one P(1) and one P(3) atom. In the second Se site, Se(2) is bonded in a water-like geometry to one P(1) and one P(2) atom. In the third Se site, Se(3) is bonded in a distorted water-like geometry to one P(3) and one Se(4) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one P(1) and one Se(3) atom. I(1) is bonded in a single-bond geometry to one P(2) atom. is represented by the CIF card [CIF]
data_P3Se4I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.728
_cell_length_b   11.654
_cell_length_c   14.610
_cell_angle_alpha   61.755
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1009.186
_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
  P  P0  1  0.152  0.821  0.127  1.0
  P  P1  1  0.652  0.179  0.373  1.0
  P  P2  1  0.848  0.179  0.873  1.0
  P  P3  1  0.348  0.821  0.627  1.0
  P  P4  1  0.906  0.674  0.991  1.0
  P  P5  1  0.406  0.326  0.509  1.0
  P  P6  1  0.094  0.326  0.009  1.0
  P  P7  1  0.594  0.674  0.491  1.0
  P  P8  1  0.224  0.711  0.954  1.0
  P  P9  1  0.724  0.289  0.546  1.0
  P  P10  1  0.776  0.289  0.046  1.0
  P  P11  1  0.276  0.711  0.454  1.0
  Se  Se12  1  0.289  0.891  0.968  1.0
  Se  Se13  1  0.789  0.109  0.532  1.0
  Se  Se14  1  0.711  0.109  0.032  1.0
  Se  Se15  1  0.211  0.891  0.468  1.0
  Se  Se16  1  0.850  0.745  0.108  1.0
  Se  Se17  1  0.350  0.255  0.392  1.0
  Se  Se18  1  0.150  0.255  0.892  1.0
  Se  Se19  1  0.650  0.745  0.608  1.0
  Se  Se20  1  0.326  0.545  0.106  1.0
  Se  Se21  1  0.826  0.455  0.394  1.0
  Se  Se22  1  0.674  0.455  0.894  1.0
  Se  Se23  1  0.174  0.545  0.606  1.0
  Se  Se24  1  0.322  0.639  0.221  1.0
  Se  Se25  1  0.822  0.361  0.279  1.0
  Se  Se26  1  0.678  0.361  0.779  1.0
  Se  Se27  1  0.178  0.639  0.721  1.0
  I  I28  1  0.775  0.850  0.820  1.0
  I  I29  1  0.275  0.150  0.680  1.0
  I  I30  1  0.225  0.150  0.180  1.0
  I  I31  1  0.725  0.850  0.320  1.0
[/CIF]
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