The compound described by BaMo2(PO4)3 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. Mo(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are two 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(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. is represented by the CIF file [CIF]
data_BaMo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.531
_cell_length_b   9.531
_cell_length_c   9.531
_cell_angle_alpha   54.725
_cell_angle_beta   54.725
_cell_angle_gamma   54.725
_symmetry_Int_Tables_number   1
_cell_volume   537.073
_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  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.651  0.651  0.651  1.0
  Mo  Mo3  1  0.849  0.849  0.849  1.0
  Mo  Mo4  1  0.349  0.349  0.349  1.0
  Mo  Mo5  1  0.151  0.151  0.151  1.0
  P  P6  1  0.462  0.038  0.750  1.0
  P  P7  1  0.038  0.750  0.462  1.0
  P  P8  1  0.750  0.462  0.038  1.0
  P  P9  1  0.538  0.962  0.250  1.0
  P  P10  1  0.962  0.250  0.538  1.0
  P  P11  1  0.250  0.538  0.962  1.0
  O  O12  1  0.869  0.744  0.481  1.0
  O  O13  1  0.744  0.481  0.869  1.0
  O  O14  1  0.481  0.869  0.744  1.0
  O  O15  1  0.756  0.631  0.019  1.0
  O  O16  1  0.631  0.019  0.756  1.0
  O  O17  1  0.019  0.756  0.631  1.0
  O  O18  1  0.131  0.256  0.519  1.0
  O  O19  1  0.256  0.519  0.131  1.0
  O  O20  1  0.519  0.131  0.256  1.0
  O  O21  1  0.244  0.369  0.981  1.0
  O  O22  1  0.369  0.981  0.244  1.0
  O  O23  1  0.981  0.244  0.369  1.0
  O  O24  1  0.570  0.789  0.423  1.0
  O  O25  1  0.789  0.423  0.570  1.0
  O  O26  1  0.423  0.570  0.789  1.0
  O  O27  1  0.711  0.930  0.077  1.0
  O  O28  1  0.930  0.077  0.711  1.0
  O  O29  1  0.077  0.711  0.930  1.0
  O  O30  1  0.430  0.211  0.577  1.0
  O  O31  1  0.211  0.577  0.430  1.0
  O  O32  1  0.577  0.430  0.211  1.0
  O  O33  1  0.289  0.070  0.923  1.0
  O  O34  1  0.070  0.923  0.289  1.0
  O  O35  1  0.923  0.289  0.070  1.0
[/CIF]
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The compound described by BaMo2(PO4)3 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. Mo(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are two 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(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. is represented by the CIF file [CIF]
data_BaMo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.531
_cell_length_b   9.531
_cell_length_c   9.531
_cell_angle_alpha   54.725
_cell_angle_beta   54.725
_cell_angle_gamma   54.725
_symmetry_Int_Tables_number   1
_cell_volume   537.073
_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  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.651  0.651  0.651  1.0
  Mo  Mo3  1  0.849  0.849  0.849  1.0
  Mo  Mo4  1  0.349  0.349  0.349  1.0
  Mo  Mo5  1  0.151  0.151  0.151  1.0
  P  P6  1  0.462  0.038  0.750  1.0
  P  P7  1  0.038  0.750  0.462  1.0
  P  P8  1  0.750  0.462  0.038  1.0
  P  P9  1  0.538  0.962  0.250  1.0
  P  P10  1  0.962  0.250  0.538  1.0
  P  P11  1  0.250  0.538  0.962  1.0
  O  O12  1  0.869  0.744  0.481  1.0
  O  O13  1  0.744  0.481  0.869  1.0
  O  O14  1  0.481  0.869  0.744  1.0
  O  O15  1  0.756  0.631  0.019  1.0
  O  O16  1  0.631  0.019  0.756  1.0
  O  O17  1  0.019  0.756  0.631  1.0
  O  O18  1  0.131  0.256  0.519  1.0
  O  O19  1  0.256  0.519  0.131  1.0
  O  O20  1  0.519  0.131  0.256  1.0
  O  O21  1  0.244  0.369  0.981  1.0
  O  O22  1  0.369  0.981  0.244  1.0
  O  O23  1  0.981  0.244  0.369  1.0
  O  O24  1  0.570  0.789  0.423  1.0
  O  O25  1  0.789  0.423  0.570  1.0
  O  O26  1  0.423  0.570  0.789  1.0
  O  O27  1  0.711  0.930  0.077  1.0
  O  O28  1  0.930  0.077  0.711  1.0
  O  O29  1  0.077  0.711  0.930  1.0
  O  O30  1  0.430  0.211  0.577  1.0
  O  O31  1  0.211  0.577  0.430  1.0
  O  O32  1  0.577  0.430  0.211  1.0
  O  O33  1  0.289  0.070  0.923  1.0
  O  O34  1  0.070  0.923  0.289  1.0
  O  O35  1  0.923  0.289  0.070  1.0
[/CIF]
.