The material described by Sr2PO4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), and one I(1) atom. In the second Sr site, Sr(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 4-coordinate geometry to one Sr(2), two equivalent Sr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Sr(2), two equivalent Sr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Sr(2), two equivalent Sr(1), and one P(1) atom. I(1) is bonded in a distorted see-saw-like geometry to one Sr(1) and three equivalent Sr(2) atoms. is represented by the CIF file [CIF]
data_Sr2PIO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.020
_cell_length_b   8.541
_cell_length_c   9.225
_cell_angle_alpha   67.488
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   656.518
_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
  Sr  Sr0  1  0.305  0.459  0.149  1.0
  Sr  Sr1  1  0.805  0.041  0.851  1.0
  Sr  Sr2  1  0.695  0.541  0.851  1.0
  Sr  Sr3  1  0.195  0.959  0.149  1.0
  Sr  Sr4  1  0.329  0.951  0.753  1.0
  Sr  Sr5  1  0.829  0.549  0.247  1.0
  Sr  Sr6  1  0.671  0.049  0.247  1.0
  Sr  Sr7  1  0.171  0.451  0.753  1.0
  P  P8  1  0.053  0.743  0.956  1.0
  P  P9  1  0.553  0.757  0.044  1.0
  P  P10  1  0.947  0.257  0.044  1.0
  P  P11  1  0.447  0.243  0.956  1.0
  I  I12  1  0.904  0.744  0.507  1.0
  I  I13  1  0.404  0.756  0.493  1.0
  I  I14  1  0.096  0.256  0.493  1.0
  I  I15  1  0.596  0.244  0.507  1.0
  O  O16  1  0.083  0.662  0.137  1.0
  O  O17  1  0.583  0.838  0.863  1.0
  O  O18  1  0.917  0.338  0.863  1.0
  O  O19  1  0.417  0.162  0.137  1.0
  O  O20  1  0.112  0.286  0.072  1.0
  O  O21  1  0.612  0.214  0.928  1.0
  O  O22  1  0.888  0.714  0.928  1.0
  O  O23  1  0.388  0.786  0.072  1.0
  O  O24  1  0.665  0.831  0.130  1.0
  O  O25  1  0.165  0.669  0.870  1.0
  O  O26  1  0.335  0.169  0.870  1.0
  O  O27  1  0.835  0.331  0.130  1.0
  O  O28  1  0.417  0.437  0.896  1.0
  O  O29  1  0.917  0.063  0.104  1.0
  O  O30  1  0.583  0.563  0.104  1.0
  O  O31  1  0.083  0.937  0.896  1.0
[/CIF]
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The material described by Sr2PO4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), and one I(1) atom. In the second Sr site, Sr(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 4-coordinate geometry to one Sr(2), two equivalent Sr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Sr(2), two equivalent Sr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Sr(2), two equivalent Sr(1), and one P(1) atom. I(1) is bonded in a distorted see-saw-like geometry to one Sr(1) and three equivalent Sr(2) atoms. is represented by the CIF file [CIF]
data_Sr2PIO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.020
_cell_length_b   8.541
_cell_length_c   9.225
_cell_angle_alpha   67.488
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   656.518
_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
  Sr  Sr0  1  0.305  0.459  0.149  1.0
  Sr  Sr1  1  0.805  0.041  0.851  1.0
  Sr  Sr2  1  0.695  0.541  0.851  1.0
  Sr  Sr3  1  0.195  0.959  0.149  1.0
  Sr  Sr4  1  0.329  0.951  0.753  1.0
  Sr  Sr5  1  0.829  0.549  0.247  1.0
  Sr  Sr6  1  0.671  0.049  0.247  1.0
  Sr  Sr7  1  0.171  0.451  0.753  1.0
  P  P8  1  0.053  0.743  0.956  1.0
  P  P9  1  0.553  0.757  0.044  1.0
  P  P10  1  0.947  0.257  0.044  1.0
  P  P11  1  0.447  0.243  0.956  1.0
  I  I12  1  0.904  0.744  0.507  1.0
  I  I13  1  0.404  0.756  0.493  1.0
  I  I14  1  0.096  0.256  0.493  1.0
  I  I15  1  0.596  0.244  0.507  1.0
  O  O16  1  0.083  0.662  0.137  1.0
  O  O17  1  0.583  0.838  0.863  1.0
  O  O18  1  0.917  0.338  0.863  1.0
  O  O19  1  0.417  0.162  0.137  1.0
  O  O20  1  0.112  0.286  0.072  1.0
  O  O21  1  0.612  0.214  0.928  1.0
  O  O22  1  0.888  0.714  0.928  1.0
  O  O23  1  0.388  0.786  0.072  1.0
  O  O24  1  0.665  0.831  0.130  1.0
  O  O25  1  0.165  0.669  0.870  1.0
  O  O26  1  0.335  0.169  0.870  1.0
  O  O27  1  0.835  0.331  0.130  1.0
  O  O28  1  0.417  0.437  0.896  1.0
  O  O29  1  0.917  0.063  0.104  1.0
  O  O30  1  0.583  0.563  0.104  1.0
  O  O31  1  0.083  0.937  0.896  1.0
[/CIF]
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