The material described by BaMo2(PO6)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MoO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), 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. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Mo(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMo2(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.333
_cell_length_b   6.473
_cell_length_c   10.172
_cell_angle_alpha   84.907
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   480.893
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  Mo  Mo2  1  0.966  0.727  0.674  1.0
  Mo  Mo3  1  0.466  0.273  0.826  1.0
  Mo  Mo4  1  0.034  0.273  0.326  1.0
  Mo  Mo5  1  0.534  0.727  0.174  1.0
  P  P6  1  0.557  0.765  0.844  1.0
  P  P7  1  0.943  0.765  0.344  1.0
  P  P8  1  0.057  0.235  0.656  1.0
  P  P9  1  0.443  0.235  0.156  1.0
  O  O10  1  0.336  0.220  0.027  1.0
  O  O11  1  0.178  0.247  0.780  1.0
  O  O12  1  0.431  0.569  0.856  1.0
  O  O13  1  0.836  0.780  0.473  1.0
  O  O14  1  0.931  0.431  0.644  1.0
  O  O15  1  0.180  0.767  0.603  1.0
  O  O16  1  0.569  0.431  0.144  1.0
  O  O17  1  0.320  0.767  0.103  1.0
  O  O18  1  0.664  0.780  0.973  1.0
  O  O19  1  0.519  0.315  0.659  1.0
  O  O20  1  0.680  0.233  0.897  1.0
  O  O21  1  0.820  0.233  0.397  1.0
  O  O22  1  0.481  0.685  0.341  1.0
  O  O23  1  0.428  0.956  0.816  1.0
  O  O24  1  0.928  0.044  0.684  1.0
  O  O25  1  0.069  0.569  0.356  1.0
  O  O26  1  0.822  0.753  0.220  1.0
  O  O27  1  0.572  0.044  0.184  1.0
  O  O28  1  0.981  0.315  0.159  1.0
  O  O29  1  0.072  0.956  0.316  1.0
  O  O30  1  0.019  0.685  0.841  1.0
  O  O31  1  0.322  0.247  0.280  1.0
  O  O32  1  0.164  0.220  0.527  1.0
  O  O33  1  0.678  0.753  0.720  1.0
[/CIF]
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The material described by BaMo2(PO6)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MoO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), 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. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Mo(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMo2(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.333
_cell_length_b   6.473
_cell_length_c   10.172
_cell_angle_alpha   84.907
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   480.893
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  Mo  Mo2  1  0.966  0.727  0.674  1.0
  Mo  Mo3  1  0.466  0.273  0.826  1.0
  Mo  Mo4  1  0.034  0.273  0.326  1.0
  Mo  Mo5  1  0.534  0.727  0.174  1.0
  P  P6  1  0.557  0.765  0.844  1.0
  P  P7  1  0.943  0.765  0.344  1.0
  P  P8  1  0.057  0.235  0.656  1.0
  P  P9  1  0.443  0.235  0.156  1.0
  O  O10  1  0.336  0.220  0.027  1.0
  O  O11  1  0.178  0.247  0.780  1.0
  O  O12  1  0.431  0.569  0.856  1.0
  O  O13  1  0.836  0.780  0.473  1.0
  O  O14  1  0.931  0.431  0.644  1.0
  O  O15  1  0.180  0.767  0.603  1.0
  O  O16  1  0.569  0.431  0.144  1.0
  O  O17  1  0.320  0.767  0.103  1.0
  O  O18  1  0.664  0.780  0.973  1.0
  O  O19  1  0.519  0.315  0.659  1.0
  O  O20  1  0.680  0.233  0.897  1.0
  O  O21  1  0.820  0.233  0.397  1.0
  O  O22  1  0.481  0.685  0.341  1.0
  O  O23  1  0.428  0.956  0.816  1.0
  O  O24  1  0.928  0.044  0.684  1.0
  O  O25  1  0.069  0.569  0.356  1.0
  O  O26  1  0.822  0.753  0.220  1.0
  O  O27  1  0.572  0.044  0.184  1.0
  O  O28  1  0.981  0.315  0.159  1.0
  O  O29  1  0.072  0.956  0.316  1.0
  O  O30  1  0.019  0.685  0.841  1.0
  O  O31  1  0.322  0.247  0.280  1.0
  O  O32  1  0.164  0.220  0.527  1.0
  O  O33  1  0.678  0.753  0.720  1.0
[/CIF]
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