The material structure described by Mo2(PO4)3 crystallizes in the trigonal R32 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms 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 24-31°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms 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 21-37°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. is represented by the CIF card [CIF]
data_Mo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.833
_cell_length_b   8.833
_cell_length_c   8.833
_cell_angle_alpha   60.039
_cell_angle_beta   60.039
_cell_angle_gamma   60.039
_symmetry_Int_Tables_number   1
_cell_volume   487.816
_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  0.892  0.892  0.892  1.0
  Mo  Mo1  1  0.108  0.108  0.108  1.0
  Mo  Mo2  1  0.611  0.611  0.611  1.0
  Mo  Mo3  1  0.389  0.389  0.389  1.0
  P  P4  1  0.500  0.211  0.789  1.0
  P  P5  1  0.211  0.789  0.500  1.0
  P  P6  1  0.712  0.000  0.288  1.0
  P  P7  1  0.789  0.500  0.211  1.0
  P  P8  1  0.000  0.288  0.712  1.0
  P  P9  1  0.288  0.712  0.000  1.0
  O  O10  1  0.469  0.696  0.836  1.0
  O  O11  1  0.239  0.628  0.460  1.0
  O  O12  1  0.030  0.820  0.665  1.0
  O  O13  1  0.955  0.122  0.751  1.0
  O  O14  1  0.335  0.180  0.970  1.0
  O  O15  1  0.180  0.970  0.335  1.0
  O  O16  1  0.540  0.372  0.761  1.0
  O  O17  1  0.878  0.045  0.249  1.0
  O  O18  1  0.304  0.531  0.164  1.0
  O  O19  1  0.751  0.955  0.122  1.0
  O  O20  1  0.372  0.761  0.540  1.0
  O  O21  1  0.696  0.836  0.469  1.0
  O  O22  1  0.045  0.249  0.878  1.0
  O  O23  1  0.761  0.540  0.372  1.0
  O  O24  1  0.122  0.751  0.955  1.0
  O  O25  1  0.531  0.164  0.304  1.0
  O  O26  1  0.836  0.469  0.696  1.0
  O  O27  1  0.820  0.665  0.030  1.0
  O  O28  1  0.665  0.030  0.820  1.0
  O  O29  1  0.628  0.460  0.239  1.0
  O  O30  1  0.164  0.304  0.531  1.0
  O  O31  1  0.249  0.878  0.045  1.0
  O  O32  1  0.970  0.335  0.180  1.0
  O  O33  1  0.460  0.239  0.628  1.0
[/CIF]
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The material structure described by Mo2(PO4)3 crystallizes in the trigonal R32 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms 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 24-31°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms 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 21-37°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. is represented by the CIF card [CIF]
data_Mo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.833
_cell_length_b   8.833
_cell_length_c   8.833
_cell_angle_alpha   60.039
_cell_angle_beta   60.039
_cell_angle_gamma   60.039
_symmetry_Int_Tables_number   1
_cell_volume   487.816
_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  0.892  0.892  0.892  1.0
  Mo  Mo1  1  0.108  0.108  0.108  1.0
  Mo  Mo2  1  0.611  0.611  0.611  1.0
  Mo  Mo3  1  0.389  0.389  0.389  1.0
  P  P4  1  0.500  0.211  0.789  1.0
  P  P5  1  0.211  0.789  0.500  1.0
  P  P6  1  0.712  0.000  0.288  1.0
  P  P7  1  0.789  0.500  0.211  1.0
  P  P8  1  0.000  0.288  0.712  1.0
  P  P9  1  0.288  0.712  0.000  1.0
  O  O10  1  0.469  0.696  0.836  1.0
  O  O11  1  0.239  0.628  0.460  1.0
  O  O12  1  0.030  0.820  0.665  1.0
  O  O13  1  0.955  0.122  0.751  1.0
  O  O14  1  0.335  0.180  0.970  1.0
  O  O15  1  0.180  0.970  0.335  1.0
  O  O16  1  0.540  0.372  0.761  1.0
  O  O17  1  0.878  0.045  0.249  1.0
  O  O18  1  0.304  0.531  0.164  1.0
  O  O19  1  0.751  0.955  0.122  1.0
  O  O20  1  0.372  0.761  0.540  1.0
  O  O21  1  0.696  0.836  0.469  1.0
  O  O22  1  0.045  0.249  0.878  1.0
  O  O23  1  0.761  0.540  0.372  1.0
  O  O24  1  0.122  0.751  0.955  1.0
  O  O25  1  0.531  0.164  0.304  1.0
  O  O26  1  0.836  0.469  0.696  1.0
  O  O27  1  0.820  0.665  0.030  1.0
  O  O28  1  0.665  0.030  0.820  1.0
  O  O29  1  0.628  0.460  0.239  1.0
  O  O30  1  0.164  0.304  0.531  1.0
  O  O31  1  0.249  0.878  0.045  1.0
  O  O32  1  0.970  0.335  0.180  1.0
  O  O33  1  0.460  0.239  0.628  1.0
[/CIF]
.