The crystal structure described by Ba3MoIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with six equivalent In(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with nine equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Mo(1)O6 octahedra, and faces with five equivalent In(1)O6 octahedra. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent In(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. In(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form InO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent In(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with five equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Mo(1), and one In(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Ba3In2MoO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.958
_cell_length_b   5.958
_cell_length_c   7.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   225.012
_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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.817  1.0
  Ba  Ba2  1  0.333  0.667  0.183  1.0
  In  In3  1  0.667  0.333  0.334  1.0
  In  In4  1  0.333  0.667  0.666  1.0
  Mo  Mo5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.689  0.844  0.847  1.0
  O  O7  1  0.311  0.156  0.153  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.156  0.311  0.847  1.0
  O  O11  1  0.844  0.689  0.153  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.156  0.844  0.847  1.0
  O  O14  1  0.844  0.156  0.153  1.0
[/CIF]
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The crystal structure described by Ba3MoIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with six equivalent In(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with nine equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Mo(1)O6 octahedra, and faces with five equivalent In(1)O6 octahedra. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent In(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. In(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form InO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent In(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with five equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Mo(1), and one In(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Ba3In2MoO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.958
_cell_length_b   5.958
_cell_length_c   7.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   225.012
_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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.817  1.0
  Ba  Ba2  1  0.333  0.667  0.183  1.0
  In  In3  1  0.667  0.333  0.334  1.0
  In  In4  1  0.333  0.667  0.666  1.0
  Mo  Mo5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.689  0.844  0.847  1.0
  O  O7  1  0.311  0.156  0.153  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.156  0.311  0.847  1.0
  O  O11  1  0.844  0.689  0.153  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.156  0.844  0.847  1.0
  O  O14  1  0.844  0.156  0.153  1.0
[/CIF]
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