The crystal structure described by Mo3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(13), one O(14), one O(3), and one O(7) atom to form MoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Mo(3)O5 trigonal bipyramid. In the second Mo site, Mo(2) is bonded to one O(12), one O(16), one O(2), one O(5), one O(6), and one O(8) atom to form distorted MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Mo(3)O5 trigonal bipyramid. In the third Mo site, Mo(3) is bonded to one O(13), one O(15), one O(6), one O(8), and one O(9) atom to form MoO5 trigonal bipyramids that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Mo(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(13), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and  an edgeedge with one Mo(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-52°. In the second P site, P(2) is bonded to one O(12), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and corners with two equivalent Mo(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-52°. In the third P site, P(3) is bonded to one O(15), one O(16), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  a cornercorner with one Mo(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-39°. In the fourth P site, P(4) is bonded to one O(1), one O(14), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-50°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(4) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Mo(2) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mo(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mo(2), one Mo(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mo(3) and one P(3) atom. In the sixteenth O site, O(16) 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_Mo3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.921
_cell_length_b   7.798
_cell_length_c   10.474
_cell_angle_alpha   85.177
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   644.654
_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  0.008  0.763  0.126  1.0
  Mo  Mo1  1  0.974  0.765  0.635  1.0
  Mo  Mo2  1  0.508  0.237  0.874  1.0
  Mo  Mo3  1  0.474  0.235  0.365  1.0
  Mo  Mo4  1  0.866  0.355  0.319  1.0
  Mo  Mo5  1  0.366  0.645  0.681  1.0
  P  P6  1  0.171  0.544  0.906  1.0
  P  P7  1  0.705  0.443  0.606  1.0
  P  P8  1  0.671  0.456  0.094  1.0
  P  P9  1  0.298  0.048  0.645  1.0
  P  P10  1  0.319  0.039  0.135  1.0
  P  P11  1  0.819  0.961  0.865  1.0
  P  P12  1  0.205  0.557  0.394  1.0
  P  P13  1  0.798  0.952  0.355  1.0
  O  O14  1  0.367  0.173  0.019  1.0
  O  O15  1  0.867  0.827  0.981  1.0
  O  O16  1  0.859  0.841  0.475  1.0
  O  O17  1  0.822  0.845  0.241  1.0
  O  O18  1  0.444  0.902  0.164  1.0
  O  O19  1  0.806  0.830  0.751  1.0
  O  O20  1  0.139  0.680  0.780  1.0
  O  O21  1  0.143  0.692  0.291  1.0
  O  O22  1  0.206  0.647  0.528  1.0
  O  O23  1  0.573  0.589  0.585  1.0
  O  O24  1  0.190  0.661  0.017  1.0
  O  O25  1  0.558  0.603  0.079  1.0
  O  O26  1  0.879  0.517  0.629  1.0
  O  O27  1  0.364  0.497  0.849  1.0
  O  O28  1  0.864  0.503  0.151  1.0
  O  O29  1  0.379  0.483  0.371  1.0
  O  O30  1  0.073  0.411  0.415  1.0
  O  O31  1  0.706  0.353  0.472  1.0
  O  O32  1  0.058  0.397  0.921  1.0
  O  O33  1  0.631  0.013  0.885  1.0
  O  O34  1  0.643  0.308  0.709  1.0
  O  O35  1  0.639  0.320  0.220  1.0
  O  O36  1  0.359  0.159  0.525  1.0
  O  O37  1  0.690  0.339  0.983  1.0
  O  O38  1  0.322  0.155  0.759  1.0
  O  O39  1  0.944  0.098  0.836  1.0
  O  O40  1  0.306  0.170  0.249  1.0
  O  O41  1  0.920  0.115  0.336  1.0
  O  O42  1  0.617  0.013  0.378  1.0
  O  O43  1  0.117  0.987  0.622  1.0
  O  O44  1  0.131  0.987  0.115  1.0
  O  O45  1  0.420  0.885  0.664  1.0
[/CIF]
.
The crystal structure described by Mo3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(13), one O(14), one O(3), and one O(7) atom to form MoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Mo(3)O5 trigonal bipyramid. In the second Mo site, Mo(2) is bonded to one O(12), one O(16), one O(2), one O(5), one O(6), and one O(8) atom to form distorted MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Mo(3)O5 trigonal bipyramid. In the third Mo site, Mo(3) is bonded to one O(13), one O(15), one O(6), one O(8), and one O(9) atom to form MoO5 trigonal bipyramids that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Mo(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(13), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and  an edgeedge with one Mo(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-52°. In the second P site, P(2) is bonded to one O(12), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and corners with two equivalent Mo(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-52°. In the third P site, P(3) is bonded to one O(15), one O(16), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  a cornercorner with one Mo(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-39°. In the fourth P site, P(4) is bonded to one O(1), one O(14), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-50°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(4) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Mo(2) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mo(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mo(2), one Mo(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mo(3) and one P(3) atom. In the sixteenth O site, O(16) 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_Mo3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.921
_cell_length_b   7.798
_cell_length_c   10.474
_cell_angle_alpha   85.177
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   644.654
_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  0.008  0.763  0.126  1.0
  Mo  Mo1  1  0.974  0.765  0.635  1.0
  Mo  Mo2  1  0.508  0.237  0.874  1.0
  Mo  Mo3  1  0.474  0.235  0.365  1.0
  Mo  Mo4  1  0.866  0.355  0.319  1.0
  Mo  Mo5  1  0.366  0.645  0.681  1.0
  P  P6  1  0.171  0.544  0.906  1.0
  P  P7  1  0.705  0.443  0.606  1.0
  P  P8  1  0.671  0.456  0.094  1.0
  P  P9  1  0.298  0.048  0.645  1.0
  P  P10  1  0.319  0.039  0.135  1.0
  P  P11  1  0.819  0.961  0.865  1.0
  P  P12  1  0.205  0.557  0.394  1.0
  P  P13  1  0.798  0.952  0.355  1.0
  O  O14  1  0.367  0.173  0.019  1.0
  O  O15  1  0.867  0.827  0.981  1.0
  O  O16  1  0.859  0.841  0.475  1.0
  O  O17  1  0.822  0.845  0.241  1.0
  O  O18  1  0.444  0.902  0.164  1.0
  O  O19  1  0.806  0.830  0.751  1.0
  O  O20  1  0.139  0.680  0.780  1.0
  O  O21  1  0.143  0.692  0.291  1.0
  O  O22  1  0.206  0.647  0.528  1.0
  O  O23  1  0.573  0.589  0.585  1.0
  O  O24  1  0.190  0.661  0.017  1.0
  O  O25  1  0.558  0.603  0.079  1.0
  O  O26  1  0.879  0.517  0.629  1.0
  O  O27  1  0.364  0.497  0.849  1.0
  O  O28  1  0.864  0.503  0.151  1.0
  O  O29  1  0.379  0.483  0.371  1.0
  O  O30  1  0.073  0.411  0.415  1.0
  O  O31  1  0.706  0.353  0.472  1.0
  O  O32  1  0.058  0.397  0.921  1.0
  O  O33  1  0.631  0.013  0.885  1.0
  O  O34  1  0.643  0.308  0.709  1.0
  O  O35  1  0.639  0.320  0.220  1.0
  O  O36  1  0.359  0.159  0.525  1.0
  O  O37  1  0.690  0.339  0.983  1.0
  O  O38  1  0.322  0.155  0.759  1.0
  O  O39  1  0.944  0.098  0.836  1.0
  O  O40  1  0.306  0.170  0.249  1.0
  O  O41  1  0.920  0.115  0.336  1.0
  O  O42  1  0.617  0.013  0.378  1.0
  O  O43  1  0.117  0.987  0.622  1.0
  O  O44  1  0.131  0.987  0.115  1.0
  O  O45  1  0.420  0.885  0.664  1.0
[/CIF]
.