The structure described by Ba3P2(SeO)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one Se(1), one O(1), one O(4), and two equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded in a 1-coordinate geometry to three equivalent Se(1) and one O(4) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ba(2), three equivalent Ba(3), and one P(2) atom to form a mixture of distorted edge and corner-sharing SeBa4P square pyramids. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one P(2) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one P(2) atom. In the fourth Se site, Se(4) is bonded in a 1-coordinate geometry to one P(2) 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(1), one Ba(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba3P2(SeO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.910
_cell_length_b   7.239
_cell_length_c   12.906
_cell_angle_alpha   82.294
_cell_angle_beta   78.802
_cell_angle_gamma   80.924
_symmetry_Int_Tables_number   1
_cell_volume   621.813
_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
  Ba  Ba0  1  0.648  0.682  0.375  1.0
  Ba  Ba1  1  0.352  0.318  0.625  1.0
  Ba  Ba2  1  0.954  0.816  0.649  1.0
  Ba  Ba3  1  0.046  0.184  0.351  1.0
  Ba  Ba4  1  0.294  0.732  0.111  1.0
  Ba  Ba5  1  0.706  0.268  0.889  1.0
  P  P6  1  0.141  0.695  0.385  1.0
  P  P7  1  0.859  0.305  0.615  1.0
  P  P8  1  0.391  0.804  0.809  1.0
  P  P9  1  0.609  0.196  0.191  1.0
  Se  Se10  1  0.658  0.764  0.888  1.0
  Se  Se11  1  0.342  0.236  0.112  1.0
  Se  Se12  1  0.541  0.164  0.367  1.0
  Se  Se13  1  0.459  0.836  0.633  1.0
  Se  Se14  1  0.759  0.450  0.139  1.0
  Se  Se15  1  0.241  0.550  0.861  1.0
  Se  Se16  1  0.795  0.941  0.131  1.0
  Se  Se17  1  0.205  0.059  0.869  1.0
  O  O18  1  0.069  0.560  0.320  1.0
  O  O19  1  0.931  0.440  0.680  1.0
  O  O20  1  0.955  0.826  0.437  1.0
  O  O21  1  0.045  0.174  0.563  1.0
  O  O22  1  0.257  0.593  0.473  1.0
  O  O23  1  0.743  0.407  0.527  1.0
  O  O24  1  0.281  0.820  0.305  1.0
  O  O25  1  0.719  0.180  0.695  1.0
[/CIF]
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The structure described by Ba3P2(SeO)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one Se(1), one O(1), one O(4), and two equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded in a 1-coordinate geometry to three equivalent Se(1) and one O(4) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ba(2), three equivalent Ba(3), and one P(2) atom to form a mixture of distorted edge and corner-sharing SeBa4P square pyramids. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one P(2) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one P(2) atom. In the fourth Se site, Se(4) is bonded in a 1-coordinate geometry to one P(2) 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(1), one Ba(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba3P2(SeO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.910
_cell_length_b   7.239
_cell_length_c   12.906
_cell_angle_alpha   82.294
_cell_angle_beta   78.802
_cell_angle_gamma   80.924
_symmetry_Int_Tables_number   1
_cell_volume   621.813
_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
  Ba  Ba0  1  0.648  0.682  0.375  1.0
  Ba  Ba1  1  0.352  0.318  0.625  1.0
  Ba  Ba2  1  0.954  0.816  0.649  1.0
  Ba  Ba3  1  0.046  0.184  0.351  1.0
  Ba  Ba4  1  0.294  0.732  0.111  1.0
  Ba  Ba5  1  0.706  0.268  0.889  1.0
  P  P6  1  0.141  0.695  0.385  1.0
  P  P7  1  0.859  0.305  0.615  1.0
  P  P8  1  0.391  0.804  0.809  1.0
  P  P9  1  0.609  0.196  0.191  1.0
  Se  Se10  1  0.658  0.764  0.888  1.0
  Se  Se11  1  0.342  0.236  0.112  1.0
  Se  Se12  1  0.541  0.164  0.367  1.0
  Se  Se13  1  0.459  0.836  0.633  1.0
  Se  Se14  1  0.759  0.450  0.139  1.0
  Se  Se15  1  0.241  0.550  0.861  1.0
  Se  Se16  1  0.795  0.941  0.131  1.0
  Se  Se17  1  0.205  0.059  0.869  1.0
  O  O18  1  0.069  0.560  0.320  1.0
  O  O19  1  0.931  0.440  0.680  1.0
  O  O20  1  0.955  0.826  0.437  1.0
  O  O21  1  0.045  0.174  0.563  1.0
  O  O22  1  0.257  0.593  0.473  1.0
  O  O23  1  0.743  0.407  0.527  1.0
  O  O24  1  0.281  0.820  0.305  1.0
  O  O25  1  0.719  0.180  0.695  1.0
[/CIF]
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