The crystal structure described by Mo2(PO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(4), one O(5), one O(7), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(12), one O(2), one O(3), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(2), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-46°. In the third P site, P(3) is bonded to one O(11), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted linear geometry to one Mo(1) and one P(1) atom. In the eleventh O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the twelfth O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. is represented by the CIF card [CIF]
data_Mo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.561
_cell_length_b   8.586
_cell_length_c   9.023
_cell_angle_alpha   61.642
_cell_angle_beta   61.851
_cell_angle_gamma   60.434
_symmetry_Int_Tables_number   1
_cell_volume   482.655
_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
  Mo  Mo0  1  0.865  0.860  0.925  1.0
  Mo  Mo1  1  0.642  0.646  0.560  1.0
  Mo  Mo2  1  0.358  0.354  0.440  1.0
  Mo  Mo3  1  0.135  0.140  0.075  1.0
  P  P4  1  0.755  0.456  0.256  1.0
  P  P5  1  0.040  0.745  0.248  1.0
  P  P6  1  0.466  0.029  0.252  1.0
  P  P7  1  0.534  0.971  0.748  1.0
  P  P8  1  0.960  0.255  0.752  1.0
  P  P9  1  0.245  0.544  0.744  1.0
  O  O10  1  0.103  0.881  0.251  1.0
  O  O11  1  0.176  0.538  0.300  1.0
  O  O12  1  0.254  0.530  0.575  1.0
  O  O13  1  0.633  0.007  0.083  1.0
  O  O14  1  0.279  0.104  0.220  1.0
  O  O15  1  0.483  0.835  0.400  1.0
  O  O16  1  0.824  0.462  0.700  1.0
  O  O17  1  0.367  0.993  0.917  1.0
  O  O18  1  0.895  0.259  0.244  1.0
  O  O19  1  0.746  0.470  0.425  1.0
  O  O20  1  0.971  0.201  0.936  1.0
  O  O21  1  0.807  0.613  0.093  1.0
  O  O22  1  0.840  0.755  0.386  1.0
  O  O23  1  0.468  0.171  0.311  1.0
  O  O24  1  0.160  0.245  0.614  1.0
  O  O25  1  0.029  0.799  0.064  1.0
  O  O26  1  0.721  0.896  0.780  1.0
  O  O27  1  0.897  0.119  0.749  1.0
  O  O28  1  0.193  0.387  0.907  1.0
  O  O29  1  0.105  0.741  0.756  1.0
  O  O30  1  0.532  0.829  0.689  1.0
  O  O31  1  0.517  0.165  0.600  1.0
  O  O32  1  0.443  0.536  0.721  1.0
  O  O33  1  0.557  0.464  0.279  1.0
[/CIF]
.
The crystal structure described by Mo2(PO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(4), one O(5), one O(7), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(12), one O(2), one O(3), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(2), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-46°. In the third P site, P(3) is bonded to one O(11), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted linear geometry to one Mo(1) and one P(1) atom. In the eleventh O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the twelfth O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. is represented by the CIF card [CIF]
data_Mo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.561
_cell_length_b   8.586
_cell_length_c   9.023
_cell_angle_alpha   61.642
_cell_angle_beta   61.851
_cell_angle_gamma   60.434
_symmetry_Int_Tables_number   1
_cell_volume   482.655
_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
  Mo  Mo0  1  0.865  0.860  0.925  1.0
  Mo  Mo1  1  0.642  0.646  0.560  1.0
  Mo  Mo2  1  0.358  0.354  0.440  1.0
  Mo  Mo3  1  0.135  0.140  0.075  1.0
  P  P4  1  0.755  0.456  0.256  1.0
  P  P5  1  0.040  0.745  0.248  1.0
  P  P6  1  0.466  0.029  0.252  1.0
  P  P7  1  0.534  0.971  0.748  1.0
  P  P8  1  0.960  0.255  0.752  1.0
  P  P9  1  0.245  0.544  0.744  1.0
  O  O10  1  0.103  0.881  0.251  1.0
  O  O11  1  0.176  0.538  0.300  1.0
  O  O12  1  0.254  0.530  0.575  1.0
  O  O13  1  0.633  0.007  0.083  1.0
  O  O14  1  0.279  0.104  0.220  1.0
  O  O15  1  0.483  0.835  0.400  1.0
  O  O16  1  0.824  0.462  0.700  1.0
  O  O17  1  0.367  0.993  0.917  1.0
  O  O18  1  0.895  0.259  0.244  1.0
  O  O19  1  0.746  0.470  0.425  1.0
  O  O20  1  0.971  0.201  0.936  1.0
  O  O21  1  0.807  0.613  0.093  1.0
  O  O22  1  0.840  0.755  0.386  1.0
  O  O23  1  0.468  0.171  0.311  1.0
  O  O24  1  0.160  0.245  0.614  1.0
  O  O25  1  0.029  0.799  0.064  1.0
  O  O26  1  0.721  0.896  0.780  1.0
  O  O27  1  0.897  0.119  0.749  1.0
  O  O28  1  0.193  0.387  0.907  1.0
  O  O29  1  0.105  0.741  0.756  1.0
  O  O30  1  0.532  0.829  0.689  1.0
  O  O31  1  0.517  0.165  0.600  1.0
  O  O32  1  0.443  0.536  0.721  1.0
  O  O33  1  0.557  0.464  0.279  1.0
[/CIF]
.