The compound described by Ba3P4O13 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(3), one O(6), and one O(7) atom. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(4), one O(5), one O(7), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(13), and one O(4) atom. In the second P site, P(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(5), and one O(7) atom. In the third P site, P(3) is bonded in a trigonal non-coplanar geometry to one O(12), one O(6), and one O(8) atom. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(1), one O(10), one O(3), and one O(9) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one P(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(3) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1), one P(3), and one O(13) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(1), one P(1), and one O(12) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3P4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.915
_cell_length_b   7.323
_cell_length_c   7.641
_cell_angle_alpha   76.246
_cell_angle_beta   78.406
_cell_angle_gamma   63.296
_symmetry_Int_Tables_number   1
_cell_volume   333.808
_cell_formula_units_Z   1
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  0.039  0.082  0.926  1.0
  Ba  Ba1  1  0.473  0.284  0.601  1.0
  Ba  Ba2  1  0.487  0.812  0.397  1.0
  P  P3  1  0.952  0.761  0.674  1.0
  P  P4  1  0.484  0.320  0.080  1.0
  P  P5  1  0.522  0.606  0.949  1.0
  P  P6  1  0.024  0.265  0.382  1.0
  O  O7  1  0.091  0.454  0.246  1.0
  O  O8  1  0.224  0.381  0.074  1.0
  O  O9  1  0.174  0.164  0.538  1.0
  O  O10  1  0.152  0.654  0.538  1.0
  O  O11  1  0.554  0.221  0.265  1.0
  O  O12  1  0.410  0.774  0.067  1.0
  O  O13  1  0.597  0.183  0.934  1.0
  O  O14  1  0.451  0.655  0.764  1.0
  O  O15  1  0.788  0.396  0.448  1.0
  O  O16  1  0.072  0.107  0.263  1.0
  O  O17  1  0.735  0.877  0.583  1.0
  O  O18  1  0.786  0.522  0.956  1.0
  O  O19  1  0.932  0.507  0.779  1.0
[/CIF]
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The compound described by Ba3P4O13 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(3), one O(6), and one O(7) atom. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(4), one O(5), one O(7), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(13), and one O(4) atom. In the second P site, P(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(5), and one O(7) atom. In the third P site, P(3) is bonded in a trigonal non-coplanar geometry to one O(12), one O(6), and one O(8) atom. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(1), one O(10), one O(3), and one O(9) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one P(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(3) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1), one P(3), and one O(13) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(1), one P(1), and one O(12) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3P4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.915
_cell_length_b   7.323
_cell_length_c   7.641
_cell_angle_alpha   76.246
_cell_angle_beta   78.406
_cell_angle_gamma   63.296
_symmetry_Int_Tables_number   1
_cell_volume   333.808
_cell_formula_units_Z   1
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  0.039  0.082  0.926  1.0
  Ba  Ba1  1  0.473  0.284  0.601  1.0
  Ba  Ba2  1  0.487  0.812  0.397  1.0
  P  P3  1  0.952  0.761  0.674  1.0
  P  P4  1  0.484  0.320  0.080  1.0
  P  P5  1  0.522  0.606  0.949  1.0
  P  P6  1  0.024  0.265  0.382  1.0
  O  O7  1  0.091  0.454  0.246  1.0
  O  O8  1  0.224  0.381  0.074  1.0
  O  O9  1  0.174  0.164  0.538  1.0
  O  O10  1  0.152  0.654  0.538  1.0
  O  O11  1  0.554  0.221  0.265  1.0
  O  O12  1  0.410  0.774  0.067  1.0
  O  O13  1  0.597  0.183  0.934  1.0
  O  O14  1  0.451  0.655  0.764  1.0
  O  O15  1  0.788  0.396  0.448  1.0
  O  O16  1  0.072  0.107  0.263  1.0
  O  O17  1  0.735  0.877  0.583  1.0
  O  O18  1  0.786  0.522  0.956  1.0
  O  O19  1  0.932  0.507  0.779  1.0
[/CIF]
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