The material structure described by Ba3Mo2(P2O9)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(3), one O(4), one O(8), two equivalent O(18), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(1), one O(12), one O(5), one O(7), one O(9), two equivalent O(16), two equivalent O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(15), one O(16), one O(17), one O(18), one O(6), two equivalent O(12), and two equivalent O(13) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(11), one O(14), one O(15), one O(17), one O(6), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent P(4)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(14), one O(17), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-42°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(15), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-48°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(16), and one O(18) atom to form PO4 tetrahedra that share corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mo(2), and one P(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Mo(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3) and one Mo(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Ba(3), one Mo(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ba(3), one Mo(1), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one P(4) atom. is represented by the CIF file [CIF]
data_Ba3Mo2(P2O9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.927
_cell_length_b   9.366
_cell_length_c   18.266
_cell_angle_alpha   88.308
_cell_angle_beta   88.210
_cell_angle_gamma   78.518
_symmetry_Int_Tables_number   1
_cell_volume   825.339
_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  0.774  0.997  0.748  1.0
  Ba  Ba1  1  0.092  0.405  0.854  1.0
  Ba  Ba2  1  0.908  0.595  0.146  1.0
  Ba  Ba3  1  0.226  0.003  0.252  1.0
  Ba  Ba4  1  0.538  0.409  0.347  1.0
  Ba  Ba5  1  0.462  0.591  0.653  1.0
  Mo  Mo6  1  0.307  0.766  0.448  1.0
  Mo  Mo7  1  0.693  0.234  0.552  1.0
  Mo  Mo8  1  0.170  0.226  0.051  1.0
  Mo  Mo9  1  0.830  0.774  0.949  1.0
  P  P10  1  0.239  0.141  0.435  1.0
  P  P11  1  0.761  0.859  0.565  1.0
  P  P12  1  0.300  0.847  0.070  1.0
  P  P13  1  0.134  0.288  0.679  1.0
  P  P14  1  0.700  0.153  0.930  1.0
  P  P15  1  0.630  0.266  0.177  1.0
  P  P16  1  0.370  0.734  0.823  1.0
  P  P17  1  0.866  0.712  0.321  1.0
  O  O18  1  0.931  0.271  0.146  1.0
  O  O19  1  0.202  0.407  0.037  1.0
  O  O20  1  0.307  0.771  0.145  1.0
  O  O21  1  0.852  0.992  0.924  1.0
  O  O22  1  0.693  0.229  0.855  1.0
  O  O23  1  0.395  0.158  0.958  1.0
  O  O24  1  0.725  0.413  0.535  1.0
  O  O25  1  0.733  0.814  0.260  1.0
  O  O26  1  0.658  0.018  0.590  1.0
  O  O27  1  0.159  0.762  0.015  1.0
  O  O28  1  0.512  0.821  0.876  1.0
  O  O29  1  0.881  0.224  0.653  1.0
  O  O30  1  0.342  0.982  0.410  1.0
  O  O31  1  0.972  0.556  0.294  1.0
  O  O32  1  0.119  0.776  0.347  1.0
  O  O33  1  0.108  0.236  0.370  1.0
  O  O34  1  0.841  0.238  0.985  1.0
  O  O35  1  0.798  0.593  0.963  1.0
  O  O36  1  0.052  0.140  0.504  1.0
  O  O37  1  0.267  0.186  0.740  1.0
  O  O38  1  0.670  0.698  0.389  1.0
  O  O39  1  0.482  0.425  0.188  1.0
  O  O40  1  0.518  0.575  0.812  1.0
  O  O41  1  0.275  0.587  0.465  1.0
  O  O42  1  0.148  0.008  0.076  1.0
  O  O43  1  0.069  0.729  0.854  1.0
  O  O44  1  0.892  0.764  0.630  1.0
  O  O45  1  0.605  0.842  0.042  1.0
  O  O46  1  0.330  0.302  0.611  1.0
  O  O47  1  0.488  0.179  0.124  1.0
  O  O48  1  0.500  0.203  0.457  1.0
  O  O49  1  0.337  0.823  0.750  1.0
  O  O50  1  0.663  0.177  0.250  1.0
  O  O51  1  0.500  0.797  0.543  1.0
  O  O52  1  0.028  0.444  0.706  1.0
  O  O53  1  0.948  0.860  0.496  1.0
[/CIF]
.
The material structure described by Ba3Mo2(P2O9)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(3), one O(4), one O(8), two equivalent O(18), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(1), one O(12), one O(5), one O(7), one O(9), two equivalent O(16), two equivalent O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(15), one O(16), one O(17), one O(18), one O(6), two equivalent O(12), and two equivalent O(13) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(11), one O(14), one O(15), one O(17), one O(6), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent P(4)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(14), one O(17), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-42°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(15), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-48°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(16), and one O(18) atom to form PO4 tetrahedra that share corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mo(2), and one P(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Mo(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3) and one Mo(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Ba(3), one Mo(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ba(3), one Mo(1), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one P(4) atom. is represented by the CIF file [CIF]
data_Ba3Mo2(P2O9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.927
_cell_length_b   9.366
_cell_length_c   18.266
_cell_angle_alpha   88.308
_cell_angle_beta   88.210
_cell_angle_gamma   78.518
_symmetry_Int_Tables_number   1
_cell_volume   825.339
_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  0.774  0.997  0.748  1.0
  Ba  Ba1  1  0.092  0.405  0.854  1.0
  Ba  Ba2  1  0.908  0.595  0.146  1.0
  Ba  Ba3  1  0.226  0.003  0.252  1.0
  Ba  Ba4  1  0.538  0.409  0.347  1.0
  Ba  Ba5  1  0.462  0.591  0.653  1.0
  Mo  Mo6  1  0.307  0.766  0.448  1.0
  Mo  Mo7  1  0.693  0.234  0.552  1.0
  Mo  Mo8  1  0.170  0.226  0.051  1.0
  Mo  Mo9  1  0.830  0.774  0.949  1.0
  P  P10  1  0.239  0.141  0.435  1.0
  P  P11  1  0.761  0.859  0.565  1.0
  P  P12  1  0.300  0.847  0.070  1.0
  P  P13  1  0.134  0.288  0.679  1.0
  P  P14  1  0.700  0.153  0.930  1.0
  P  P15  1  0.630  0.266  0.177  1.0
  P  P16  1  0.370  0.734  0.823  1.0
  P  P17  1  0.866  0.712  0.321  1.0
  O  O18  1  0.931  0.271  0.146  1.0
  O  O19  1  0.202  0.407  0.037  1.0
  O  O20  1  0.307  0.771  0.145  1.0
  O  O21  1  0.852  0.992  0.924  1.0
  O  O22  1  0.693  0.229  0.855  1.0
  O  O23  1  0.395  0.158  0.958  1.0
  O  O24  1  0.725  0.413  0.535  1.0
  O  O25  1  0.733  0.814  0.260  1.0
  O  O26  1  0.658  0.018  0.590  1.0
  O  O27  1  0.159  0.762  0.015  1.0
  O  O28  1  0.512  0.821  0.876  1.0
  O  O29  1  0.881  0.224  0.653  1.0
  O  O30  1  0.342  0.982  0.410  1.0
  O  O31  1  0.972  0.556  0.294  1.0
  O  O32  1  0.119  0.776  0.347  1.0
  O  O33  1  0.108  0.236  0.370  1.0
  O  O34  1  0.841  0.238  0.985  1.0
  O  O35  1  0.798  0.593  0.963  1.0
  O  O36  1  0.052  0.140  0.504  1.0
  O  O37  1  0.267  0.186  0.740  1.0
  O  O38  1  0.670  0.698  0.389  1.0
  O  O39  1  0.482  0.425  0.188  1.0
  O  O40  1  0.518  0.575  0.812  1.0
  O  O41  1  0.275  0.587  0.465  1.0
  O  O42  1  0.148  0.008  0.076  1.0
  O  O43  1  0.069  0.729  0.854  1.0
  O  O44  1  0.892  0.764  0.630  1.0
  O  O45  1  0.605  0.842  0.042  1.0
  O  O46  1  0.330  0.302  0.611  1.0
  O  O47  1  0.488  0.179  0.124  1.0
  O  O48  1  0.500  0.203  0.457  1.0
  O  O49  1  0.337  0.823  0.750  1.0
  O  O50  1  0.663  0.177  0.250  1.0
  O  O51  1  0.500  0.797  0.543  1.0
  O  O52  1  0.028  0.444  0.706  1.0
  O  O53  1  0.948  0.860  0.496  1.0
[/CIF]
.