The crystal structure described by Hf9Mo4O3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) and two equivalent O(1) atoms. In the second Hf site, Hf(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2), three equivalent Mo(1), and two equivalent O(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 12-coordinate geometry to two equivalent Hf(1), six equivalent Hf(2), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the second Mo site, Mo(2) is bonded to six equivalent Hf(2) and six equivalent Mo(1) atoms to form MoHf6Mo6 cuboctahedra that share edges with six equivalent O(1)Hf6 octahedra and faces with two equivalent Mo(2)Hf6Mo6 cuboctahedra. O(1) is bonded to two equivalent Hf(1) and four equivalent Hf(2) atoms to form OHf6 octahedra that share corners with six equivalent O(1)Hf6 octahedra and edges with two equivalent Mo(2)Hf6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-43°. is represented by the CIF card [CIF]
data_Hf9Mo4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.635
_cell_length_b   8.635
_cell_length_c   8.445
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   545.367
_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
  Hf  Hf0  1  0.453  0.907  0.250  1.0
  Hf  Hf1  1  0.547  0.093  0.750  1.0
  Hf  Hf2  1  0.093  0.547  0.250  1.0
  Hf  Hf3  1  0.907  0.453  0.750  1.0
  Hf  Hf4  1  0.453  0.547  0.250  1.0
  Hf  Hf5  1  0.547  0.453  0.750  1.0
  Hf  Hf6  1  0.206  0.412  0.563  1.0
  Hf  Hf7  1  0.794  0.588  0.437  1.0
  Hf  Hf8  1  0.588  0.794  0.563  1.0
  Hf  Hf9  1  0.794  0.588  0.063  1.0
  Hf  Hf10  1  0.412  0.206  0.437  1.0
  Hf  Hf11  1  0.206  0.412  0.937  1.0
  Hf  Hf12  1  0.206  0.794  0.563  1.0
  Hf  Hf13  1  0.412  0.206  0.063  1.0
  Hf  Hf14  1  0.794  0.206  0.437  1.0
  Hf  Hf15  1  0.588  0.794  0.937  1.0
  Hf  Hf16  1  0.794  0.206  0.063  1.0
  Hf  Hf17  1  0.206  0.794  0.937  1.0
  Mo  Mo18  1  0.111  0.222  0.250  1.0
  Mo  Mo19  1  0.889  0.778  0.750  1.0
  Mo  Mo20  1  0.778  0.889  0.250  1.0
  Mo  Mo21  1  0.222  0.111  0.750  1.0
  Mo  Mo22  1  0.111  0.889  0.250  1.0
  Mo  Mo23  1  0.889  0.111  0.750  1.0
  Mo  Mo24  1  0.000  0.000  0.000  1.0
  Mo  Mo25  1  0.000  0.000  0.500  1.0
  O  O26  1  0.500  0.000  0.000  1.0
  O  O27  1  0.000  0.500  0.000  1.0
  O  O28  1  0.500  0.000  0.500  1.0
  O  O29  1  0.500  0.500  0.000  1.0
  O  O30  1  0.000  0.500  0.500  1.0
  O  O31  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Hf9Mo4O3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) and two equivalent O(1) atoms. In the second Hf site, Hf(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2), three equivalent Mo(1), and two equivalent O(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 12-coordinate geometry to two equivalent Hf(1), six equivalent Hf(2), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the second Mo site, Mo(2) is bonded to six equivalent Hf(2) and six equivalent Mo(1) atoms to form MoHf6Mo6 cuboctahedra that share edges with six equivalent O(1)Hf6 octahedra and faces with two equivalent Mo(2)Hf6Mo6 cuboctahedra. O(1) is bonded to two equivalent Hf(1) and four equivalent Hf(2) atoms to form OHf6 octahedra that share corners with six equivalent O(1)Hf6 octahedra and edges with two equivalent Mo(2)Hf6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-43°. is represented by the CIF card [CIF]
data_Hf9Mo4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.635
_cell_length_b   8.635
_cell_length_c   8.445
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   545.367
_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
  Hf  Hf0  1  0.453  0.907  0.250  1.0
  Hf  Hf1  1  0.547  0.093  0.750  1.0
  Hf  Hf2  1  0.093  0.547  0.250  1.0
  Hf  Hf3  1  0.907  0.453  0.750  1.0
  Hf  Hf4  1  0.453  0.547  0.250  1.0
  Hf  Hf5  1  0.547  0.453  0.750  1.0
  Hf  Hf6  1  0.206  0.412  0.563  1.0
  Hf  Hf7  1  0.794  0.588  0.437  1.0
  Hf  Hf8  1  0.588  0.794  0.563  1.0
  Hf  Hf9  1  0.794  0.588  0.063  1.0
  Hf  Hf10  1  0.412  0.206  0.437  1.0
  Hf  Hf11  1  0.206  0.412  0.937  1.0
  Hf  Hf12  1  0.206  0.794  0.563  1.0
  Hf  Hf13  1  0.412  0.206  0.063  1.0
  Hf  Hf14  1  0.794  0.206  0.437  1.0
  Hf  Hf15  1  0.588  0.794  0.937  1.0
  Hf  Hf16  1  0.794  0.206  0.063  1.0
  Hf  Hf17  1  0.206  0.794  0.937  1.0
  Mo  Mo18  1  0.111  0.222  0.250  1.0
  Mo  Mo19  1  0.889  0.778  0.750  1.0
  Mo  Mo20  1  0.778  0.889  0.250  1.0
  Mo  Mo21  1  0.222  0.111  0.750  1.0
  Mo  Mo22  1  0.111  0.889  0.250  1.0
  Mo  Mo23  1  0.889  0.111  0.750  1.0
  Mo  Mo24  1  0.000  0.000  0.000  1.0
  Mo  Mo25  1  0.000  0.000  0.500  1.0
  O  O26  1  0.500  0.000  0.000  1.0
  O  O27  1  0.000  0.500  0.000  1.0
  O  O28  1  0.500  0.000  0.500  1.0
  O  O29  1  0.500  0.500  0.000  1.0
  O  O30  1  0.000  0.500  0.500  1.0
  O  O31  1  0.500  0.500  0.500  1.0
[/CIF]
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