The compound described by Ba3(Si2P3)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to four equivalent P(1) and four equivalent P(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one P(2), two equivalent P(1), two equivalent P(4), and three equivalent P(3) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one P(3), two equivalent P(1), two equivalent P(4), and three equivalent P(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to two equivalent Si(1), one P(1), and one P(4) atom. In the second Si site, Si(2) is bonded to one P(2), one P(3), and two equivalent P(4) atoms to form corner-sharing SiP4 tetrahedra. In the third Si site, Si(3) is bonded to one P(2), one P(3), and two equivalent P(1) atoms to form corner-sharing SiP4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Si(1), and one Si(3) atom. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Si(2), and one Si(3) atom. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Ba(3), three equivalent Ba(2), one Si(2), and one Si(3) atom. In the fourth P site, P(4) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Si(1), and one Si(2) atom to form a mixture of distorted edge, corner, and face-sharing PBa4Si2 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_Ba3(Si2P3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.356
_cell_length_b   7.565
_cell_length_c   11.624
_cell_angle_alpha   80.655
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   638.246
_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  0.750  0.502  0.494  1.0
  Ba  Ba1  1  0.250  0.498  0.506  1.0
  Ba  Ba2  1  0.750  0.912  0.853  1.0
  Ba  Ba3  1  0.250  0.088  0.147  1.0
  Ba  Ba4  1  0.750  0.408  0.863  1.0
  Ba  Ba5  1  0.250  0.592  0.137  1.0
  Si  Si6  1  0.421  0.977  0.590  1.0
  Si  Si7  1  0.921  0.023  0.410  1.0
  Si  Si8  1  0.579  0.023  0.410  1.0
  Si  Si9  1  0.079  0.977  0.590  1.0
  Si  Si10  1  0.750  0.325  0.203  1.0
  Si  Si11  1  0.250  0.177  0.797  1.0
  Si  Si12  1  0.250  0.675  0.797  1.0
  Si  Si13  1  0.750  0.823  0.203  1.0
  P  P14  1  0.003  0.205  0.682  1.0
  P  P15  1  0.503  0.795  0.318  1.0
  P  P16  1  0.250  0.397  0.911  1.0
  P  P17  1  0.750  0.603  0.089  1.0
  P  P18  1  0.250  0.897  0.912  1.0
  P  P19  1  0.750  0.103  0.088  1.0
  P  P20  1  0.497  0.704  0.682  1.0
  P  P21  1  0.997  0.296  0.318  1.0
  P  P22  1  0.503  0.296  0.318  1.0
  P  P23  1  0.003  0.704  0.682  1.0
  P  P24  1  0.497  0.205  0.682  1.0
  P  P25  1  0.997  0.795  0.318  1.0
[/CIF]
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The compound described by Ba3(Si2P3)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to four equivalent P(1) and four equivalent P(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one P(2), two equivalent P(1), two equivalent P(4), and three equivalent P(3) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one P(3), two equivalent P(1), two equivalent P(4), and three equivalent P(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to two equivalent Si(1), one P(1), and one P(4) atom. In the second Si site, Si(2) is bonded to one P(2), one P(3), and two equivalent P(4) atoms to form corner-sharing SiP4 tetrahedra. In the third Si site, Si(3) is bonded to one P(2), one P(3), and two equivalent P(1) atoms to form corner-sharing SiP4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Si(1), and one Si(3) atom. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Si(2), and one Si(3) atom. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Ba(3), three equivalent Ba(2), one Si(2), and one Si(3) atom. In the fourth P site, P(4) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Si(1), and one Si(2) atom to form a mixture of distorted edge, corner, and face-sharing PBa4Si2 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_Ba3(Si2P3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.356
_cell_length_b   7.565
_cell_length_c   11.624
_cell_angle_alpha   80.655
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   638.246
_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  0.750  0.502  0.494  1.0
  Ba  Ba1  1  0.250  0.498  0.506  1.0
  Ba  Ba2  1  0.750  0.912  0.853  1.0
  Ba  Ba3  1  0.250  0.088  0.147  1.0
  Ba  Ba4  1  0.750  0.408  0.863  1.0
  Ba  Ba5  1  0.250  0.592  0.137  1.0
  Si  Si6  1  0.421  0.977  0.590  1.0
  Si  Si7  1  0.921  0.023  0.410  1.0
  Si  Si8  1  0.579  0.023  0.410  1.0
  Si  Si9  1  0.079  0.977  0.590  1.0
  Si  Si10  1  0.750  0.325  0.203  1.0
  Si  Si11  1  0.250  0.177  0.797  1.0
  Si  Si12  1  0.250  0.675  0.797  1.0
  Si  Si13  1  0.750  0.823  0.203  1.0
  P  P14  1  0.003  0.205  0.682  1.0
  P  P15  1  0.503  0.795  0.318  1.0
  P  P16  1  0.250  0.397  0.911  1.0
  P  P17  1  0.750  0.603  0.089  1.0
  P  P18  1  0.250  0.897  0.912  1.0
  P  P19  1  0.750  0.103  0.088  1.0
  P  P20  1  0.497  0.704  0.682  1.0
  P  P21  1  0.997  0.296  0.318  1.0
  P  P22  1  0.503  0.296  0.318  1.0
  P  P23  1  0.003  0.704  0.682  1.0
  P  P24  1  0.497  0.205  0.682  1.0
  P  P25  1  0.997  0.795  0.318  1.0
[/CIF]
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