The material described by Ba2MoO3F4 crystallizes in the monoclinic Cc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(2), one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(1), one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms. Mo(1) is bonded to one O(1), one O(2), two equivalent O(3), one F(2), and one F(3) atom to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedral tilt angles are 36°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and two equivalent Mo(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Mo(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Mo(1) atom. In the fourth F site, F(4) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 trigonal pyramids. is represented by the CIF card [CIF]
data_Ba2MoO3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.538
_cell_length_b   7.538
_cell_length_c   7.310
_cell_angle_alpha   63.069
_cell_angle_beta   63.069
_cell_angle_gamma   78.886
_symmetry_Int_Tables_number   1
_cell_volume   330.077
_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  0.559  0.323  0.179  1.0
  Ba  Ba1  1  0.323  0.559  0.679  1.0
  Ba  Ba2  1  0.323  0.972  0.006  1.0
  Ba  Ba3  1  0.972  0.323  0.506  1.0
  Mo  Mo4  1  0.794  0.854  0.122  1.0
  Mo  Mo5  1  0.854  0.794  0.622  1.0
  O  O6  1  0.908  0.089  1.000  1.0
  O  O7  1  0.089  0.908  0.500  1.0
  O  O8  1  0.544  0.904  0.282  1.0
  O  O9  1  0.904  0.544  0.782  1.0
  O  O10  1  0.873  0.748  0.381  1.0
  O  O11  1  0.748  0.873  0.881  1.0
  F  F12  1  0.294  0.593  0.301  1.0
  F  F13  1  0.593  0.294  0.801  1.0
  F  F14  1  0.542  0.720  0.782  1.0
  F  F15  1  0.720  0.542  0.282  1.0
  F  F16  1  0.741  0.076  0.478  1.0
  F  F17  1  0.076  0.741  0.978  1.0
  F  F18  1  0.222  0.298  0.123  1.0
  F  F19  1  0.298  0.222  0.623  1.0
[/CIF]
.
The material described by Ba2MoO3F4 crystallizes in the monoclinic Cc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(2), one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(1), one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms. Mo(1) is bonded to one O(1), one O(2), two equivalent O(3), one F(2), and one F(3) atom to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedral tilt angles are 36°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and two equivalent Mo(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Mo(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Mo(1) atom. In the fourth F site, F(4) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 trigonal pyramids. is represented by the CIF card [CIF]
data_Ba2MoO3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.538
_cell_length_b   7.538
_cell_length_c   7.310
_cell_angle_alpha   63.069
_cell_angle_beta   63.069
_cell_angle_gamma   78.886
_symmetry_Int_Tables_number   1
_cell_volume   330.077
_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  0.559  0.323  0.179  1.0
  Ba  Ba1  1  0.323  0.559  0.679  1.0
  Ba  Ba2  1  0.323  0.972  0.006  1.0
  Ba  Ba3  1  0.972  0.323  0.506  1.0
  Mo  Mo4  1  0.794  0.854  0.122  1.0
  Mo  Mo5  1  0.854  0.794  0.622  1.0
  O  O6  1  0.908  0.089  1.000  1.0
  O  O7  1  0.089  0.908  0.500  1.0
  O  O8  1  0.544  0.904  0.282  1.0
  O  O9  1  0.904  0.544  0.782  1.0
  O  O10  1  0.873  0.748  0.381  1.0
  O  O11  1  0.748  0.873  0.881  1.0
  F  F12  1  0.294  0.593  0.301  1.0
  F  F13  1  0.593  0.294  0.801  1.0
  F  F14  1  0.542  0.720  0.782  1.0
  F  F15  1  0.720  0.542  0.282  1.0
  F  F16  1  0.741  0.076  0.478  1.0
  F  F17  1  0.076  0.741  0.978  1.0
  F  F18  1  0.222  0.298  0.123  1.0
  F  F19  1  0.298  0.222  0.623  1.0
[/CIF]
.