The compound described by Hf9Mo3B2 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 5-coordinate geometry to three equivalent Mo(1), one B(1), and one B(2) atom. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one B(2) atom. Mo(1) is bonded in a 12-coordinate geometry to two equivalent Hf(2), six equivalent Hf(1), two equivalent Mo(1), and two equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to six equivalent Hf(1) and six equivalent Mo(1) atoms to form face-sharing BHf6Mo6 cuboctahedra. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_Hf9B2Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.394
_cell_length_b   8.394
_cell_length_c   8.459
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   516.149
_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  0.201  0.799  0.945  1.0
  Hf  Hf1  1  0.201  0.402  0.945  1.0
  Hf  Hf2  1  0.598  0.799  0.945  1.0
  Hf  Hf3  1  0.799  0.201  0.055  1.0
  Hf  Hf4  1  0.799  0.598  0.055  1.0
  Hf  Hf5  1  0.402  0.201  0.055  1.0
  Hf  Hf6  1  0.799  0.201  0.445  1.0
  Hf  Hf7  1  0.799  0.598  0.445  1.0
  Hf  Hf8  1  0.402  0.201  0.445  1.0
  Hf  Hf9  1  0.201  0.799  0.555  1.0
  Hf  Hf10  1  0.201  0.402  0.555  1.0
  Hf  Hf11  1  0.598  0.799  0.555  1.0
  Hf  Hf12  1  0.541  0.459  0.750  1.0
  Hf  Hf13  1  0.541  0.081  0.750  1.0
  Hf  Hf14  1  0.919  0.459  0.750  1.0
  Hf  Hf15  1  0.459  0.541  0.250  1.0
  Hf  Hf16  1  0.459  0.919  0.250  1.0
  Hf  Hf17  1  0.081  0.541  0.250  1.0
  B  B18  1  0.000  0.000  0.000  1.0
  B  B19  1  0.000  0.000  0.500  1.0
  B  B20  1  0.333  0.667  0.750  1.0
  B  B21  1  0.667  0.333  0.250  1.0
  Mo  Mo22  1  0.892  0.108  0.750  1.0
  Mo  Mo23  1  0.892  0.784  0.750  1.0
  Mo  Mo24  1  0.216  0.108  0.750  1.0
  Mo  Mo25  1  0.108  0.892  0.250  1.0
  Mo  Mo26  1  0.108  0.216  0.250  1.0
  Mo  Mo27  1  0.784  0.892  0.250  1.0
[/CIF]
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The compound described by Hf9Mo3B2 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 5-coordinate geometry to three equivalent Mo(1), one B(1), and one B(2) atom. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one B(2) atom. Mo(1) is bonded in a 12-coordinate geometry to two equivalent Hf(2), six equivalent Hf(1), two equivalent Mo(1), and two equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to six equivalent Hf(1) and six equivalent Mo(1) atoms to form face-sharing BHf6Mo6 cuboctahedra. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_Hf9B2Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.394
_cell_length_b   8.394
_cell_length_c   8.459
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   516.149
_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  0.201  0.799  0.945  1.0
  Hf  Hf1  1  0.201  0.402  0.945  1.0
  Hf  Hf2  1  0.598  0.799  0.945  1.0
  Hf  Hf3  1  0.799  0.201  0.055  1.0
  Hf  Hf4  1  0.799  0.598  0.055  1.0
  Hf  Hf5  1  0.402  0.201  0.055  1.0
  Hf  Hf6  1  0.799  0.201  0.445  1.0
  Hf  Hf7  1  0.799  0.598  0.445  1.0
  Hf  Hf8  1  0.402  0.201  0.445  1.0
  Hf  Hf9  1  0.201  0.799  0.555  1.0
  Hf  Hf10  1  0.201  0.402  0.555  1.0
  Hf  Hf11  1  0.598  0.799  0.555  1.0
  Hf  Hf12  1  0.541  0.459  0.750  1.0
  Hf  Hf13  1  0.541  0.081  0.750  1.0
  Hf  Hf14  1  0.919  0.459  0.750  1.0
  Hf  Hf15  1  0.459  0.541  0.250  1.0
  Hf  Hf16  1  0.459  0.919  0.250  1.0
  Hf  Hf17  1  0.081  0.541  0.250  1.0
  B  B18  1  0.000  0.000  0.000  1.0
  B  B19  1  0.000  0.000  0.500  1.0
  B  B20  1  0.333  0.667  0.750  1.0
  B  B21  1  0.667  0.333  0.250  1.0
  Mo  Mo22  1  0.892  0.108  0.750  1.0
  Mo  Mo23  1  0.892  0.784  0.750  1.0
  Mo  Mo24  1  0.216  0.108  0.750  1.0
  Mo  Mo25  1  0.108  0.892  0.250  1.0
  Mo  Mo26  1  0.108  0.216  0.250  1.0
  Mo  Mo27  1  0.784  0.892  0.250  1.0
[/CIF]
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