The material structure described by Cr2PO4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), two equivalent O(2), and one I(1) atom. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to one O(3), two equivalent O(4), and three equivalent I(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cr(1), one Cr(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cr(2) and one P(1) atom. I(1) is bonded in a 4-coordinate geometry to one Cr(1) and three equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_Cr2PIO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.431
_cell_length_b   6.528
_cell_length_c   12.793
_cell_angle_alpha   104.527
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   519.867
_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
  Cr  Cr0  1  0.351  0.063  0.603  1.0
  Cr  Cr1  1  0.851  0.437  0.897  1.0
  Cr  Cr2  1  0.012  0.304  0.393  1.0
  Cr  Cr3  1  0.512  0.196  0.107  1.0
  Cr  Cr4  1  0.149  0.563  0.103  1.0
  Cr  Cr5  1  0.649  0.937  0.397  1.0
  Cr  Cr6  1  0.988  0.696  0.607  1.0
  Cr  Cr7  1  0.488  0.804  0.893  1.0
  P  P8  1  0.369  0.305  0.878  1.0
  P  P9  1  0.869  0.195  0.622  1.0
  P  P10  1  0.131  0.805  0.378  1.0
  P  P11  1  0.631  0.695  0.122  1.0
  I  I12  1  0.530  0.340  0.340  1.0
  I  I13  1  0.470  0.660  0.660  1.0
  I  I14  1  0.030  0.160  0.160  1.0
  I  I15  1  0.970  0.840  0.840  1.0
  O  O16  1  0.174  0.705  0.261  1.0
  O  O17  1  0.674  0.795  0.239  1.0
  O  O18  1  0.826  0.295  0.739  1.0
  O  O19  1  0.326  0.205  0.761  1.0
  O  O20  1  0.334  0.903  0.438  1.0
  O  O21  1  0.666  0.097  0.562  1.0
  O  O22  1  0.834  0.597  0.062  1.0
  O  O23  1  0.166  0.403  0.938  1.0
  O  O24  1  0.531  0.490  0.891  1.0
  O  O25  1  0.969  0.990  0.391  1.0
  O  O26  1  0.469  0.510  0.109  1.0
  O  O27  1  0.031  0.010  0.609  1.0
  O  O28  1  0.963  0.362  0.564  1.0
  O  O29  1  0.036  0.638  0.436  1.0
  O  O30  1  0.536  0.862  0.064  1.0
  O  O31  1  0.463  0.138  0.936  1.0
[/CIF]
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The material structure described by Cr2PO4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), two equivalent O(2), and one I(1) atom. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to one O(3), two equivalent O(4), and three equivalent I(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cr(1), one Cr(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cr(2) and one P(1) atom. I(1) is bonded in a 4-coordinate geometry to one Cr(1) and three equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_Cr2PIO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.431
_cell_length_b   6.528
_cell_length_c   12.793
_cell_angle_alpha   104.527
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   519.867
_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
  Cr  Cr0  1  0.351  0.063  0.603  1.0
  Cr  Cr1  1  0.851  0.437  0.897  1.0
  Cr  Cr2  1  0.012  0.304  0.393  1.0
  Cr  Cr3  1  0.512  0.196  0.107  1.0
  Cr  Cr4  1  0.149  0.563  0.103  1.0
  Cr  Cr5  1  0.649  0.937  0.397  1.0
  Cr  Cr6  1  0.988  0.696  0.607  1.0
  Cr  Cr7  1  0.488  0.804  0.893  1.0
  P  P8  1  0.369  0.305  0.878  1.0
  P  P9  1  0.869  0.195  0.622  1.0
  P  P10  1  0.131  0.805  0.378  1.0
  P  P11  1  0.631  0.695  0.122  1.0
  I  I12  1  0.530  0.340  0.340  1.0
  I  I13  1  0.470  0.660  0.660  1.0
  I  I14  1  0.030  0.160  0.160  1.0
  I  I15  1  0.970  0.840  0.840  1.0
  O  O16  1  0.174  0.705  0.261  1.0
  O  O17  1  0.674  0.795  0.239  1.0
  O  O18  1  0.826  0.295  0.739  1.0
  O  O19  1  0.326  0.205  0.761  1.0
  O  O20  1  0.334  0.903  0.438  1.0
  O  O21  1  0.666  0.097  0.562  1.0
  O  O22  1  0.834  0.597  0.062  1.0
  O  O23  1  0.166  0.403  0.938  1.0
  O  O24  1  0.531  0.490  0.891  1.0
  O  O25  1  0.969  0.990  0.391  1.0
  O  O26  1  0.469  0.510  0.109  1.0
  O  O27  1  0.031  0.010  0.609  1.0
  O  O28  1  0.963  0.362  0.564  1.0
  O  O29  1  0.036  0.638  0.436  1.0
  O  O30  1  0.536  0.862  0.064  1.0
  O  O31  1  0.463  0.138  0.936  1.0
[/CIF]
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