The material described by Ba3(P3O11)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(13), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(14), one O(8), two equivalent O(1), two equivalent O(10), two equivalent O(2), and two equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(7), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(3), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(12), one O(2), one O(4), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(13), one O(7), and two equivalent O(6) atoms to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(14), one O(8), and two equivalent O(5) atoms to form corner-sharing PO4 tetrahedra. There are fourteen 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), one Ba(2), and 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(3), and one P(1) 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(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) 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(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ba(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Ba(1) and one Ba(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Ba(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent P(2) atoms. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Ba(2) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(P3O11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.185
_cell_length_b   9.185
_cell_length_c   7.848
_cell_angle_alpha   82.950
_cell_angle_beta   82.950
_cell_angle_gamma   54.330
_symmetry_Int_Tables_number   1
_cell_volume   532.802
_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  0.801  0.801  0.932  1.0
  Ba  Ba1  1  0.200  0.200  0.058  1.0
  Ba  Ba2  1  0.952  0.952  0.423  1.0
  P  P3  1  0.536  0.199  0.697  1.0
  P  P4  1  0.199  0.536  0.697  1.0
  P  P5  1  0.466  0.804  0.303  1.0
  P  P6  1  0.804  0.466  0.303  1.0
  P  P7  1  0.690  0.690  0.592  1.0
  P  P8  1  0.313  0.313  0.401  1.0
  O  O9  1  0.472  0.104  0.817  1.0
  O  O10  1  0.104  0.472  0.817  1.0
  O  O11  1  0.531  0.899  0.183  1.0
  O  O12  1  0.899  0.531  0.183  1.0
  O  O13  1  0.731  0.125  0.697  1.0
  O  O14  1  0.125  0.731  0.697  1.0
  O  O15  1  0.273  0.875  0.291  1.0
  O  O16  1  0.875  0.273  0.291  1.0
  O  O17  1  0.499  0.200  0.498  1.0
  O  O18  1  0.200  0.499  0.498  1.0
  O  O19  1  0.501  0.802  0.501  1.0
  O  O20  1  0.802  0.501  0.501  1.0
  O  O21  1  0.783  0.783  0.554  1.0
  O  O22  1  0.221  0.221  0.421  1.0
  O  O23  1  0.713  0.099  0.134  1.0
  O  O24  1  0.099  0.713  0.134  1.0
  O  O25  1  0.302  0.849  0.909  1.0
  O  O26  1  0.849  0.302  0.909  1.0
  O  O27  1  0.412  0.412  0.727  1.0
  O  O28  1  0.591  0.591  0.271  1.0
  O  O29  1  0.656  0.656  0.781  1.0
  O  O30  1  0.353  0.353  0.213  1.0
[/CIF]
.
The material described by Ba3(P3O11)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(13), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(14), one O(8), two equivalent O(1), two equivalent O(10), two equivalent O(2), and two equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(7), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(3), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(12), one O(2), one O(4), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(13), one O(7), and two equivalent O(6) atoms to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(14), one O(8), and two equivalent O(5) atoms to form corner-sharing PO4 tetrahedra. There are fourteen 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), one Ba(2), and 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(3), and one P(1) 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(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) 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(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ba(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Ba(1) and one Ba(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Ba(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent P(2) atoms. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Ba(2) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(P3O11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.185
_cell_length_b   9.185
_cell_length_c   7.848
_cell_angle_alpha   82.950
_cell_angle_beta   82.950
_cell_angle_gamma   54.330
_symmetry_Int_Tables_number   1
_cell_volume   532.802
_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  0.801  0.801  0.932  1.0
  Ba  Ba1  1  0.200  0.200  0.058  1.0
  Ba  Ba2  1  0.952  0.952  0.423  1.0
  P  P3  1  0.536  0.199  0.697  1.0
  P  P4  1  0.199  0.536  0.697  1.0
  P  P5  1  0.466  0.804  0.303  1.0
  P  P6  1  0.804  0.466  0.303  1.0
  P  P7  1  0.690  0.690  0.592  1.0
  P  P8  1  0.313  0.313  0.401  1.0
  O  O9  1  0.472  0.104  0.817  1.0
  O  O10  1  0.104  0.472  0.817  1.0
  O  O11  1  0.531  0.899  0.183  1.0
  O  O12  1  0.899  0.531  0.183  1.0
  O  O13  1  0.731  0.125  0.697  1.0
  O  O14  1  0.125  0.731  0.697  1.0
  O  O15  1  0.273  0.875  0.291  1.0
  O  O16  1  0.875  0.273  0.291  1.0
  O  O17  1  0.499  0.200  0.498  1.0
  O  O18  1  0.200  0.499  0.498  1.0
  O  O19  1  0.501  0.802  0.501  1.0
  O  O20  1  0.802  0.501  0.501  1.0
  O  O21  1  0.783  0.783  0.554  1.0
  O  O22  1  0.221  0.221  0.421  1.0
  O  O23  1  0.713  0.099  0.134  1.0
  O  O24  1  0.099  0.713  0.134  1.0
  O  O25  1  0.302  0.849  0.909  1.0
  O  O26  1  0.849  0.302  0.909  1.0
  O  O27  1  0.412  0.412  0.727  1.0
  O  O28  1  0.591  0.591  0.271  1.0
  O  O29  1  0.656  0.656  0.781  1.0
  O  O30  1  0.353  0.353  0.213  1.0
[/CIF]
.