The material structure described by Ba3(PSe4)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Se(2), two equivalent Se(8), three equivalent Se(1), and three equivalent Se(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Se(7), two equivalent Se(5), three equivalent Se(3), and three equivalent Se(6) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Se(1), one Se(3), one Se(5), one Se(6), one Se(8), two equivalent Se(2), and two equivalent Se(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one Se(2), one Se(3), one Se(5), and one Se(6) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one Se(1), one Se(4), one Se(7), and one Se(8) atom. There are eight inequivalent Se sites. In the first Se site, Se(8) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(1), and one P(2) atom. In the second Se site, Se(1) is bonded to one Ba(3), three equivalent Ba(1), and one P(2) atom to form a mixture of distorted corner and edge-sharing SeBa4P square pyramids. In the third Se site, Se(2) is bonded in a distorted see-saw-like geometry to one Ba(1), two equivalent Ba(3), and one P(1) atom. In the fourth Se site, Se(3) is bonded to one Ba(3), three equivalent Ba(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing SeBa4P square pyramids. In the fifth Se site, Se(4) is bonded in a 1-coordinate geometry to three equivalent Ba(1) and one P(2) atom. In the sixth Se site, Se(5) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(2), and one P(1) atom. In the seventh Se site, Se(6) is bonded in a 5-coordinate geometry to one Ba(3), three equivalent Ba(2), and one P(1) atom. In the eighth Se site, Se(7) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(3), and one P(2) atom. is represented by the CIF card [CIF]
data_Ba3(PSe4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.993
_cell_length_b   12.433
_cell_length_c   18.339
_cell_angle_alpha   89.968
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1594.258
_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  0.507  0.850  0.077  1.0
  Ba  Ba1  1  0.007  0.650  0.923  1.0
  Ba  Ba2  1  0.984  0.327  0.577  1.0
  Ba  Ba3  1  0.993  0.350  0.077  1.0
  Ba  Ba4  1  0.435  0.473  0.747  1.0
  Ba  Ba5  1  0.493  0.150  0.923  1.0
  Ba  Ba6  1  0.565  0.527  0.253  1.0
  Ba  Ba7  1  0.516  0.827  0.577  1.0
  Ba  Ba8  1  0.016  0.673  0.423  1.0
  Ba  Ba9  1  0.484  0.173  0.423  1.0
  Ba  Ba10  1  0.065  0.973  0.747  1.0
  Ba  Ba11  1  0.935  0.027  0.253  1.0
  P  P12  1  0.020  0.668  0.639  1.0
  P  P13  1  0.544  0.834  0.861  1.0
  P  P14  1  0.456  0.166  0.139  1.0
  P  P15  1  0.980  0.332  0.361  1.0
  P  P16  1  0.520  0.832  0.361  1.0
  P  P17  1  0.956  0.334  0.861  1.0
  P  P18  1  0.044  0.666  0.139  1.0
  P  P19  1  0.480  0.168  0.639  1.0
  Se  Se20  1  0.230  0.395  0.909  1.0
  Se  Se21  1  0.730  0.105  0.091  1.0
  Se  Se22  1  0.643  0.800  0.251  1.0
  Se  Se23  1  0.491  0.325  0.581  1.0
  Se  Se24  1  0.782  0.898  0.929  1.0
  Se  Se25  1  0.264  0.408  0.378  1.0
  Se  Se26  1  0.009  0.825  0.581  1.0
  Se  Se27  1  0.734  0.934  0.420  1.0
  Se  Se28  1  0.218  0.102  0.071  1.0
  Se  Se29  1  0.357  0.200  0.749  1.0
  Se  Se30  1  0.770  0.605  0.091  1.0
  Se  Se31  1  0.417  0.091  0.249  1.0
  Se  Se32  1  0.143  0.700  0.749  1.0
  Se  Se33  1  0.955  0.156  0.876  1.0
  Se  Se34  1  0.236  0.908  0.378  1.0
  Se  Se35  1  0.917  0.409  0.751  1.0
  Se  Se36  1  0.766  0.434  0.420  1.0
  Se  Se37  1  0.583  0.909  0.751  1.0
  Se  Se38  1  0.857  0.300  0.251  1.0
  Se  Se39  1  0.282  0.602  0.071  1.0
  Se  Se40  1  0.270  0.895  0.909  1.0
  Se  Se41  1  0.545  0.656  0.876  1.0
  Se  Se42  1  0.266  0.066  0.580  1.0
  Se  Se43  1  0.083  0.591  0.249  1.0
  Se  Se44  1  0.455  0.344  0.124  1.0
  Se  Se45  1  0.736  0.592  0.622  1.0
  Se  Se46  1  0.991  0.175  0.419  1.0
  Se  Se47  1  0.045  0.844  0.124  1.0
  Se  Se48  1  0.234  0.566  0.580  1.0
  Se  Se49  1  0.718  0.398  0.929  1.0
  Se  Se50  1  0.509  0.675  0.419  1.0
  Se  Se51  1  0.764  0.092  0.622  1.0
[/CIF]
.
The material structure described by Ba3(PSe4)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Se(2), two equivalent Se(8), three equivalent Se(1), and three equivalent Se(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Se(7), two equivalent Se(5), three equivalent Se(3), and three equivalent Se(6) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Se(1), one Se(3), one Se(5), one Se(6), one Se(8), two equivalent Se(2), and two equivalent Se(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one Se(2), one Se(3), one Se(5), and one Se(6) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one Se(1), one Se(4), one Se(7), and one Se(8) atom. There are eight inequivalent Se sites. In the first Se site, Se(8) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(1), and one P(2) atom. In the second Se site, Se(1) is bonded to one Ba(3), three equivalent Ba(1), and one P(2) atom to form a mixture of distorted corner and edge-sharing SeBa4P square pyramids. In the third Se site, Se(2) is bonded in a distorted see-saw-like geometry to one Ba(1), two equivalent Ba(3), and one P(1) atom. In the fourth Se site, Se(3) is bonded to one Ba(3), three equivalent Ba(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing SeBa4P square pyramids. In the fifth Se site, Se(4) is bonded in a 1-coordinate geometry to three equivalent Ba(1) and one P(2) atom. In the sixth Se site, Se(5) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(2), and one P(1) atom. In the seventh Se site, Se(6) is bonded in a 5-coordinate geometry to one Ba(3), three equivalent Ba(2), and one P(1) atom. In the eighth Se site, Se(7) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(3), and one P(2) atom. is represented by the CIF card [CIF]
data_Ba3(PSe4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.993
_cell_length_b   12.433
_cell_length_c   18.339
_cell_angle_alpha   89.968
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1594.258
_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  0.507  0.850  0.077  1.0
  Ba  Ba1  1  0.007  0.650  0.923  1.0
  Ba  Ba2  1  0.984  0.327  0.577  1.0
  Ba  Ba3  1  0.993  0.350  0.077  1.0
  Ba  Ba4  1  0.435  0.473  0.747  1.0
  Ba  Ba5  1  0.493  0.150  0.923  1.0
  Ba  Ba6  1  0.565  0.527  0.253  1.0
  Ba  Ba7  1  0.516  0.827  0.577  1.0
  Ba  Ba8  1  0.016  0.673  0.423  1.0
  Ba  Ba9  1  0.484  0.173  0.423  1.0
  Ba  Ba10  1  0.065  0.973  0.747  1.0
  Ba  Ba11  1  0.935  0.027  0.253  1.0
  P  P12  1  0.020  0.668  0.639  1.0
  P  P13  1  0.544  0.834  0.861  1.0
  P  P14  1  0.456  0.166  0.139  1.0
  P  P15  1  0.980  0.332  0.361  1.0
  P  P16  1  0.520  0.832  0.361  1.0
  P  P17  1  0.956  0.334  0.861  1.0
  P  P18  1  0.044  0.666  0.139  1.0
  P  P19  1  0.480  0.168  0.639  1.0
  Se  Se20  1  0.230  0.395  0.909  1.0
  Se  Se21  1  0.730  0.105  0.091  1.0
  Se  Se22  1  0.643  0.800  0.251  1.0
  Se  Se23  1  0.491  0.325  0.581  1.0
  Se  Se24  1  0.782  0.898  0.929  1.0
  Se  Se25  1  0.264  0.408  0.378  1.0
  Se  Se26  1  0.009  0.825  0.581  1.0
  Se  Se27  1  0.734  0.934  0.420  1.0
  Se  Se28  1  0.218  0.102  0.071  1.0
  Se  Se29  1  0.357  0.200  0.749  1.0
  Se  Se30  1  0.770  0.605  0.091  1.0
  Se  Se31  1  0.417  0.091  0.249  1.0
  Se  Se32  1  0.143  0.700  0.749  1.0
  Se  Se33  1  0.955  0.156  0.876  1.0
  Se  Se34  1  0.236  0.908  0.378  1.0
  Se  Se35  1  0.917  0.409  0.751  1.0
  Se  Se36  1  0.766  0.434  0.420  1.0
  Se  Se37  1  0.583  0.909  0.751  1.0
  Se  Se38  1  0.857  0.300  0.251  1.0
  Se  Se39  1  0.282  0.602  0.071  1.0
  Se  Se40  1  0.270  0.895  0.909  1.0
  Se  Se41  1  0.545  0.656  0.876  1.0
  Se  Se42  1  0.266  0.066  0.580  1.0
  Se  Se43  1  0.083  0.591  0.249  1.0
  Se  Se44  1  0.455  0.344  0.124  1.0
  Se  Se45  1  0.736  0.592  0.622  1.0
  Se  Se46  1  0.991  0.175  0.419  1.0
  Se  Se47  1  0.045  0.844  0.124  1.0
  Se  Se48  1  0.234  0.566  0.580  1.0
  Se  Se49  1  0.718  0.398  0.929  1.0
  Se  Se50  1  0.509  0.675  0.419  1.0
  Se  Se51  1  0.764  0.092  0.622  1.0
[/CIF]
.