The material described by Ba2Mo3AlO8 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted MoO5 square pyramids that share  a cornercorner with one Mo(2)O6 octahedra and corners with four equivalent Mo(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Mo site, Mo(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with four equivalent Mo(2)O6 octahedra and corners with two equivalent Mo(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 1°. Al(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Mo(1), and one Al(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Mo(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 1-60°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 1-60°. is represented by the CIF card [CIF]
data_Ba2AlMo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.200
_cell_length_b   4.200
_cell_length_c   11.706
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.056
_symmetry_Int_Tables_number   1
_cell_volume   206.488
_cell_formula_units_Z   1
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  0.506  0.494  0.178  1.0
  Ba  Ba1  1  0.506  0.494  0.822  1.0
  Al  Al2  1  0.645  0.355  0.500  1.0
  Mo  Mo3  1  0.998  0.002  0.363  1.0
  Mo  Mo4  1  0.002  0.998  0.000  1.0
  Mo  Mo5  1  0.998  0.002  0.637  1.0
  O  O6  1  0.914  0.512  0.384  1.0
  O  O7  1  0.488  0.086  0.384  1.0
  O  O8  1  0.503  0.003  0.000  1.0
  O  O9  1  0.004  0.996  0.181  1.0
  O  O10  1  0.914  0.512  0.616  1.0
  O  O11  1  0.488  0.086  0.616  1.0
  O  O12  1  0.004  0.996  0.819  1.0
  O  O13  1  0.997  0.497  0.000  1.0
[/CIF]
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The material described by Ba2Mo3AlO8 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted MoO5 square pyramids that share  a cornercorner with one Mo(2)O6 octahedra and corners with four equivalent Mo(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Mo site, Mo(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with four equivalent Mo(2)O6 octahedra and corners with two equivalent Mo(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 1°. Al(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Mo(1), and one Al(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Mo(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 1-60°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 1-60°. is represented by the CIF card [CIF]
data_Ba2AlMo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.200
_cell_length_b   4.200
_cell_length_c   11.706
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.056
_symmetry_Int_Tables_number   1
_cell_volume   206.488
_cell_formula_units_Z   1
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  0.506  0.494  0.178  1.0
  Ba  Ba1  1  0.506  0.494  0.822  1.0
  Al  Al2  1  0.645  0.355  0.500  1.0
  Mo  Mo3  1  0.998  0.002  0.363  1.0
  Mo  Mo4  1  0.002  0.998  0.000  1.0
  Mo  Mo5  1  0.998  0.002  0.637  1.0
  O  O6  1  0.914  0.512  0.384  1.0
  O  O7  1  0.488  0.086  0.384  1.0
  O  O8  1  0.503  0.003  0.000  1.0
  O  O9  1  0.004  0.996  0.181  1.0
  O  O10  1  0.914  0.512  0.616  1.0
  O  O11  1  0.488  0.086  0.616  1.0
  O  O12  1  0.004  0.996  0.819  1.0
  O  O13  1  0.997  0.497  0.000  1.0
[/CIF]
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