The material described by Ba2PO4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent I(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), 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 distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. I(1) is bonded to two equivalent Ba(1) and three equivalent Ba(2) atoms to form a mixture of distorted corner and edge-sharing IBa5 square pyramids. is represented by the CIF file [CIF]
data_Ba2PIO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.310
_cell_length_b   8.921
_cell_length_c   9.486
_cell_angle_alpha   68.268
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   731.842
_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
  Ba  Ba0  1  0.308  0.459  0.159  1.0
  Ba  Ba1  1  0.808  0.041  0.841  1.0
  Ba  Ba2  1  0.692  0.541  0.841  1.0
  Ba  Ba3  1  0.192  0.959  0.159  1.0
  Ba  Ba4  1  0.329  0.952  0.750  1.0
  Ba  Ba5  1  0.829  0.548  0.250  1.0
  Ba  Ba6  1  0.671  0.048  0.250  1.0
  Ba  Ba7  1  0.171  0.452  0.750  1.0
  P  P8  1  0.057  0.738  0.962  1.0
  P  P9  1  0.557  0.762  0.038  1.0
  P  P10  1  0.943  0.262  0.038  1.0
  P  P11  1  0.443  0.238  0.962  1.0
  I  I12  1  0.921  0.756  0.503  1.0
  I  I13  1  0.421  0.744  0.497  1.0
  I  I14  1  0.079  0.244  0.497  1.0
  I  I15  1  0.579  0.256  0.503  1.0
  O  O16  1  0.085  0.667  0.135  1.0
  O  O17  1  0.585  0.833  0.865  1.0
  O  O18  1  0.915  0.333  0.865  1.0
  O  O19  1  0.415  0.167  0.135  1.0
  O  O20  1  0.100  0.293  0.067  1.0
  O  O21  1  0.600  0.207  0.933  1.0
  O  O22  1  0.900  0.707  0.933  1.0
  O  O23  1  0.400  0.793  0.067  1.0
  O  O24  1  0.666  0.834  0.117  1.0
  O  O25  1  0.166  0.666  0.883  1.0
  O  O26  1  0.334  0.166  0.883  1.0
  O  O27  1  0.834  0.334  0.117  1.0
  O  O28  1  0.417  0.423  0.904  1.0
  O  O29  1  0.917  0.077  0.096  1.0
  O  O30  1  0.583  0.577  0.096  1.0
  O  O31  1  0.083  0.923  0.904  1.0
[/CIF]
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The material described by Ba2PO4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent I(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), 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 distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. I(1) is bonded to two equivalent Ba(1) and three equivalent Ba(2) atoms to form a mixture of distorted corner and edge-sharing IBa5 square pyramids. is represented by the CIF file [CIF]
data_Ba2PIO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.310
_cell_length_b   8.921
_cell_length_c   9.486
_cell_angle_alpha   68.268
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   731.842
_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
  Ba  Ba0  1  0.308  0.459  0.159  1.0
  Ba  Ba1  1  0.808  0.041  0.841  1.0
  Ba  Ba2  1  0.692  0.541  0.841  1.0
  Ba  Ba3  1  0.192  0.959  0.159  1.0
  Ba  Ba4  1  0.329  0.952  0.750  1.0
  Ba  Ba5  1  0.829  0.548  0.250  1.0
  Ba  Ba6  1  0.671  0.048  0.250  1.0
  Ba  Ba7  1  0.171  0.452  0.750  1.0
  P  P8  1  0.057  0.738  0.962  1.0
  P  P9  1  0.557  0.762  0.038  1.0
  P  P10  1  0.943  0.262  0.038  1.0
  P  P11  1  0.443  0.238  0.962  1.0
  I  I12  1  0.921  0.756  0.503  1.0
  I  I13  1  0.421  0.744  0.497  1.0
  I  I14  1  0.079  0.244  0.497  1.0
  I  I15  1  0.579  0.256  0.503  1.0
  O  O16  1  0.085  0.667  0.135  1.0
  O  O17  1  0.585  0.833  0.865  1.0
  O  O18  1  0.915  0.333  0.865  1.0
  O  O19  1  0.415  0.167  0.135  1.0
  O  O20  1  0.100  0.293  0.067  1.0
  O  O21  1  0.600  0.207  0.933  1.0
  O  O22  1  0.900  0.707  0.933  1.0
  O  O23  1  0.400  0.793  0.067  1.0
  O  O24  1  0.666  0.834  0.117  1.0
  O  O25  1  0.166  0.666  0.883  1.0
  O  O26  1  0.334  0.166  0.883  1.0
  O  O27  1  0.834  0.334  0.117  1.0
  O  O28  1  0.417  0.423  0.904  1.0
  O  O29  1  0.917  0.077  0.096  1.0
  O  O30  1  0.583  0.577  0.096  1.0
  O  O31  1  0.083  0.923  0.904  1.0
[/CIF]
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