The material described by BaMo4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted corner-sharing MoO4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(2) and three equivalent O(1) atoms to form distorted corner-sharing MoO4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Mo(2) and three equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_BaMo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.816
_cell_length_b   6.816
_cell_length_c   11.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   454.739
_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  0.667  0.333  0.460  1.0
  Ba  Ba1  1  0.333  0.667  0.960  1.0
  Mo  Mo2  1  0.813  0.187  0.183  1.0
  Mo  Mo3  1  0.626  0.813  0.683  1.0
  Mo  Mo4  1  0.187  0.374  0.683  1.0
  Mo  Mo5  1  0.813  0.626  0.183  1.0
  Mo  Mo6  1  0.374  0.187  0.183  1.0
  Mo  Mo7  1  0.187  0.813  0.683  1.0
  Mo  Mo8  1  0.000  0.000  0.423  1.0
  Mo  Mo9  1  0.000  0.000  0.923  1.0
  O  O10  1  0.858  0.142  0.011  1.0
  O  O11  1  0.716  0.858  0.511  1.0
  O  O12  1  0.142  0.284  0.511  1.0
  O  O13  1  0.858  0.716  0.011  1.0
  O  O14  1  0.284  0.142  0.011  1.0
  O  O15  1  0.142  0.858  0.511  1.0
  O  O16  1  0.000  0.000  0.745  1.0
  O  O17  1  0.000  0.000  0.245  1.0
  O  O18  1  0.524  0.476  0.280  1.0
  O  O19  1  0.049  0.524  0.780  1.0
  O  O20  1  0.476  0.951  0.780  1.0
  O  O21  1  0.524  0.049  0.280  1.0
  O  O22  1  0.476  0.524  0.780  1.0
  O  O23  1  0.951  0.476  0.280  1.0
[/CIF]
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The material described by BaMo4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted corner-sharing MoO4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(2) and three equivalent O(1) atoms to form distorted corner-sharing MoO4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Mo(2) and three equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_BaMo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.816
_cell_length_b   6.816
_cell_length_c   11.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   454.739
_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  0.667  0.333  0.460  1.0
  Ba  Ba1  1  0.333  0.667  0.960  1.0
  Mo  Mo2  1  0.813  0.187  0.183  1.0
  Mo  Mo3  1  0.626  0.813  0.683  1.0
  Mo  Mo4  1  0.187  0.374  0.683  1.0
  Mo  Mo5  1  0.813  0.626  0.183  1.0
  Mo  Mo6  1  0.374  0.187  0.183  1.0
  Mo  Mo7  1  0.187  0.813  0.683  1.0
  Mo  Mo8  1  0.000  0.000  0.423  1.0
  Mo  Mo9  1  0.000  0.000  0.923  1.0
  O  O10  1  0.858  0.142  0.011  1.0
  O  O11  1  0.716  0.858  0.511  1.0
  O  O12  1  0.142  0.284  0.511  1.0
  O  O13  1  0.858  0.716  0.011  1.0
  O  O14  1  0.284  0.142  0.011  1.0
  O  O15  1  0.142  0.858  0.511  1.0
  O  O16  1  0.000  0.000  0.745  1.0
  O  O17  1  0.000  0.000  0.245  1.0
  O  O18  1  0.524  0.476  0.280  1.0
  O  O19  1  0.049  0.524  0.780  1.0
  O  O20  1  0.476  0.951  0.780  1.0
  O  O21  1  0.524  0.049  0.280  1.0
  O  O22  1  0.476  0.524  0.780  1.0
  O  O23  1  0.951  0.476  0.280  1.0
[/CIF]
.