The structure described by Zr9Mo4O3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) and two equivalent O(1) atoms. In the second Zr site, Zr(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 to two equivalent Zr(1), six equivalent Zr(2), two equivalent Mo(1), and two equivalent Mo(2) atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent Mo(1)Zr8Mo4 cuboctahedra, corners with four equivalent O(1)Zr6 octahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with six equivalent Mo(1)Zr8Mo4 cuboctahedra, and faces with four equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Mo site, Mo(2) is bonded to six equivalent Zr(2) and six equivalent Mo(1) atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent O(1)Zr6 octahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with six equivalent Mo(1)Zr8Mo4 cuboctahedra. O(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form OZr6 octahedra that share corners with four equivalent Mo(1)Zr8Mo4 cuboctahedra, corners with six equivalent O(1)Zr6 octahedra, edges with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with four equivalent Mo(1)Zr8Mo4 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-43°. is represented by the CIF file [CIF]
data_Zr9Mo4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.728
_cell_length_b   8.728
_cell_length_c   8.552
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   564.206
_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
  Zr  Zr0  1  0.454  0.907  0.250  1.0
  Zr  Zr1  1  0.546  0.093  0.750  1.0
  Zr  Zr2  1  0.093  0.546  0.250  1.0
  Zr  Zr3  1  0.907  0.454  0.750  1.0
  Zr  Zr4  1  0.454  0.546  0.250  1.0
  Zr  Zr5  1  0.546  0.454  0.750  1.0
  Zr  Zr6  1  0.206  0.412  0.564  1.0
  Zr  Zr7  1  0.794  0.588  0.436  1.0
  Zr  Zr8  1  0.588  0.794  0.564  1.0
  Zr  Zr9  1  0.794  0.588  0.064  1.0
  Zr  Zr10  1  0.412  0.206  0.436  1.0
  Zr  Zr11  1  0.206  0.412  0.936  1.0
  Zr  Zr12  1  0.206  0.794  0.564  1.0
  Zr  Zr13  1  0.412  0.206  0.064  1.0
  Zr  Zr14  1  0.794  0.206  0.436  1.0
  Zr  Zr15  1  0.588  0.794  0.936  1.0
  Zr  Zr16  1  0.794  0.206  0.064  1.0
  Zr  Zr17  1  0.206  0.794  0.936  1.0
  Mo  Mo18  1  0.108  0.217  0.250  1.0
  Mo  Mo19  1  0.892  0.783  0.750  1.0
  Mo  Mo20  1  0.783  0.892  0.250  1.0
  Mo  Mo21  1  0.217  0.108  0.750  1.0
  Mo  Mo22  1  0.108  0.892  0.250  1.0
  Mo  Mo23  1  0.892  0.108  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 structure described by Zr9Mo4O3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) and two equivalent O(1) atoms. In the second Zr site, Zr(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 to two equivalent Zr(1), six equivalent Zr(2), two equivalent Mo(1), and two equivalent Mo(2) atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent Mo(1)Zr8Mo4 cuboctahedra, corners with four equivalent O(1)Zr6 octahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with six equivalent Mo(1)Zr8Mo4 cuboctahedra, and faces with four equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Mo site, Mo(2) is bonded to six equivalent Zr(2) and six equivalent Mo(1) atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent O(1)Zr6 octahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with six equivalent Mo(1)Zr8Mo4 cuboctahedra. O(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form OZr6 octahedra that share corners with four equivalent Mo(1)Zr8Mo4 cuboctahedra, corners with six equivalent O(1)Zr6 octahedra, edges with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with four equivalent Mo(1)Zr8Mo4 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-43°. is represented by the CIF file [CIF]
data_Zr9Mo4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.728
_cell_length_b   8.728
_cell_length_c   8.552
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   564.206
_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
  Zr  Zr0  1  0.454  0.907  0.250  1.0
  Zr  Zr1  1  0.546  0.093  0.750  1.0
  Zr  Zr2  1  0.093  0.546  0.250  1.0
  Zr  Zr3  1  0.907  0.454  0.750  1.0
  Zr  Zr4  1  0.454  0.546  0.250  1.0
  Zr  Zr5  1  0.546  0.454  0.750  1.0
  Zr  Zr6  1  0.206  0.412  0.564  1.0
  Zr  Zr7  1  0.794  0.588  0.436  1.0
  Zr  Zr8  1  0.588  0.794  0.564  1.0
  Zr  Zr9  1  0.794  0.588  0.064  1.0
  Zr  Zr10  1  0.412  0.206  0.436  1.0
  Zr  Zr11  1  0.206  0.412  0.936  1.0
  Zr  Zr12  1  0.206  0.794  0.564  1.0
  Zr  Zr13  1  0.412  0.206  0.064  1.0
  Zr  Zr14  1  0.794  0.206  0.436  1.0
  Zr  Zr15  1  0.588  0.794  0.936  1.0
  Zr  Zr16  1  0.794  0.206  0.064  1.0
  Zr  Zr17  1  0.206  0.794  0.936  1.0
  Mo  Mo18  1  0.108  0.217  0.250  1.0
  Mo  Mo19  1  0.892  0.783  0.750  1.0
  Mo  Mo20  1  0.783  0.892  0.250  1.0
  Mo  Mo21  1  0.217  0.108  0.750  1.0
  Mo  Mo22  1  0.108  0.892  0.250  1.0
  Mo  Mo23  1  0.892  0.108  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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