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 7-coordinate geometry to one O(1), one O(11), one O(13), one O(2), one O(3), one O(7), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), one O(7), one O(8), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(4), one O(7), one O(8), and two equivalent O(3) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(10), one O(11), one O(13), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form corner-sharing PO4 tetrahedra. There are thirteen 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), one Ba(3), and one P(3) atom. In the second O site, O(2) 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 third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(2) atom. is represented by the CIF card [CIF]
data_Ba3P4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   7.280
_cell_length_c   8.060
_cell_angle_alpha   83.414
_cell_angle_beta   75.949
_cell_angle_gamma   70.646
_symmetry_Int_Tables_number   1
_cell_volume   306.803
_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  0.363  0.408  0.772  1.0
  Ba  Ba1  1  0.649  0.583  0.221  1.0
  Ba  Ba2  1  0.009  0.001  0.995  1.0
  P  P3  1  0.007  0.786  0.471  1.0
  P  P4  1  0.995  0.204  0.533  1.0
  P  P5  1  0.671  0.802  0.809  1.0
  P  P6  1  0.332  0.189  0.194  1.0
  O  O7  1  0.900  0.702  0.889  1.0
  O  O8  1  0.111  0.302  0.110  1.0
  O  O9  1  0.584  0.021  0.817  1.0
  O  O10  1  0.399  0.972  0.184  1.0
  O  O11  1  0.767  0.755  0.605  1.0
  O  O12  1  0.234  0.234  0.398  1.0
  O  O13  1  0.463  0.710  0.875  1.0
  O  O14  1  0.551  0.271  0.132  1.0
  O  O15  1  0.243  0.629  0.495  1.0
  O  O16  1  0.033  0.978  0.529  1.0
  O  O17  1  0.754  0.321  0.481  1.0
  O  O18  1  0.945  0.805  0.299  1.0
  O  O19  1  0.020  0.241  0.706  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 7-coordinate geometry to one O(1), one O(11), one O(13), one O(2), one O(3), one O(7), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), one O(7), one O(8), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(4), one O(7), one O(8), and two equivalent O(3) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(10), one O(11), one O(13), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form corner-sharing PO4 tetrahedra. There are thirteen 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), one Ba(3), and one P(3) atom. In the second O site, O(2) 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 third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(2) atom. is represented by the CIF card [CIF]
data_Ba3P4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   7.280
_cell_length_c   8.060
_cell_angle_alpha   83.414
_cell_angle_beta   75.949
_cell_angle_gamma   70.646
_symmetry_Int_Tables_number   1
_cell_volume   306.803
_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  0.363  0.408  0.772  1.0
  Ba  Ba1  1  0.649  0.583  0.221  1.0
  Ba  Ba2  1  0.009  0.001  0.995  1.0
  P  P3  1  0.007  0.786  0.471  1.0
  P  P4  1  0.995  0.204  0.533  1.0
  P  P5  1  0.671  0.802  0.809  1.0
  P  P6  1  0.332  0.189  0.194  1.0
  O  O7  1  0.900  0.702  0.889  1.0
  O  O8  1  0.111  0.302  0.110  1.0
  O  O9  1  0.584  0.021  0.817  1.0
  O  O10  1  0.399  0.972  0.184  1.0
  O  O11  1  0.767  0.755  0.605  1.0
  O  O12  1  0.234  0.234  0.398  1.0
  O  O13  1  0.463  0.710  0.875  1.0
  O  O14  1  0.551  0.271  0.132  1.0
  O  O15  1  0.243  0.629  0.495  1.0
  O  O16  1  0.033  0.978  0.529  1.0
  O  O17  1  0.754  0.321  0.481  1.0
  O  O18  1  0.945  0.805  0.299  1.0
  O  O19  1  0.020  0.241  0.706  1.0
[/CIF]
.