The crystal structure described by Hf15Mo11Se2 crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), two equivalent Mo(4), and one Se(1) atom. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), two equivalent Mo(4), and one Se(2) atom. In the third Hf site, Hf(3) is bonded in a T-shaped geometry to two equivalent Mo(2) and one Se(1) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Mo(2), and three equivalent Mo(3) atoms to form distorted face-sharing MoHf6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), four equivalent Hf(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the third Mo site, Mo(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Mo(1), two equivalent Mo(3), and two equivalent Mo(4) atoms to form a mixture of distorted face and corner-sharing MoHf6Mo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded in a 13-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), two equivalent Mo(3), two equivalent Mo(4), and one Se(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 9-coordinate geometry to three equivalent Hf(3) and six equivalent Hf(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to six equivalent Hf(2) and three equivalent Mo(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf15Mo11Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.038
_cell_length_b   8.352
_cell_length_c   8.352
_cell_angle_alpha   120.027
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.765
_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
  Hf  Hf0  1  0.539  0.797  0.594  1.0
  Hf  Hf1  1  0.538  0.797  0.203  1.0
  Hf  Hf2  1  0.539  0.406  0.203  1.0
  Hf  Hf3  1  0.452  0.198  0.396  1.0
  Hf  Hf4  1  0.453  0.198  0.802  1.0
  Hf  Hf5  1  0.452  0.604  0.802  1.0
  Hf  Hf6  1  0.048  0.198  0.396  1.0
  Hf  Hf7  1  0.047  0.198  0.802  1.0
  Hf  Hf8  1  0.048  0.604  0.802  1.0
  Hf  Hf9  1  0.961  0.797  0.594  1.0
  Hf  Hf10  1  0.962  0.797  0.203  1.0
  Hf  Hf11  1  0.961  0.406  0.203  1.0
  Hf  Hf12  1  0.750  0.463  0.925  1.0
  Hf  Hf13  1  0.750  0.463  0.537  1.0
  Hf  Hf14  1  0.750  0.075  0.537  1.0
  Mo  Mo15  1  0.491  1.000  0.000  1.0
  Mo  Mo16  1  0.009  1.000  0.000  1.0
  Mo  Mo17  1  0.750  0.108  0.215  1.0
  Mo  Mo18  1  0.750  0.108  0.892  1.0
  Mo  Mo19  1  0.750  0.785  0.892  1.0
  Mo  Mo20  1  0.250  0.883  0.767  1.0
  Mo  Mo21  1  0.250  0.883  0.117  1.0
  Mo  Mo22  1  0.250  0.233  0.117  1.0
  Mo  Mo23  1  0.250  0.550  0.100  1.0
  Mo  Mo24  1  0.250  0.550  0.450  1.0
  Mo  Mo25  1  0.250  0.900  0.450  1.0
  Se  Se26  1  0.750  0.667  0.333  1.0
  Se  Se27  1  0.250  0.333  0.667  1.0
[/CIF]
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The crystal structure described by Hf15Mo11Se2 crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), two equivalent Mo(4), and one Se(1) atom. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), two equivalent Mo(4), and one Se(2) atom. In the third Hf site, Hf(3) is bonded in a T-shaped geometry to two equivalent Mo(2) and one Se(1) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Mo(2), and three equivalent Mo(3) atoms to form distorted face-sharing MoHf6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), four equivalent Hf(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the third Mo site, Mo(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Mo(1), two equivalent Mo(3), and two equivalent Mo(4) atoms to form a mixture of distorted face and corner-sharing MoHf6Mo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded in a 13-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), two equivalent Mo(3), two equivalent Mo(4), and one Se(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 9-coordinate geometry to three equivalent Hf(3) and six equivalent Hf(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to six equivalent Hf(2) and three equivalent Mo(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf15Mo11Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.038
_cell_length_b   8.352
_cell_length_c   8.352
_cell_angle_alpha   120.027
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.765
_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
  Hf  Hf0  1  0.539  0.797  0.594  1.0
  Hf  Hf1  1  0.538  0.797  0.203  1.0
  Hf  Hf2  1  0.539  0.406  0.203  1.0
  Hf  Hf3  1  0.452  0.198  0.396  1.0
  Hf  Hf4  1  0.453  0.198  0.802  1.0
  Hf  Hf5  1  0.452  0.604  0.802  1.0
  Hf  Hf6  1  0.048  0.198  0.396  1.0
  Hf  Hf7  1  0.047  0.198  0.802  1.0
  Hf  Hf8  1  0.048  0.604  0.802  1.0
  Hf  Hf9  1  0.961  0.797  0.594  1.0
  Hf  Hf10  1  0.962  0.797  0.203  1.0
  Hf  Hf11  1  0.961  0.406  0.203  1.0
  Hf  Hf12  1  0.750  0.463  0.925  1.0
  Hf  Hf13  1  0.750  0.463  0.537  1.0
  Hf  Hf14  1  0.750  0.075  0.537  1.0
  Mo  Mo15  1  0.491  1.000  0.000  1.0
  Mo  Mo16  1  0.009  1.000  0.000  1.0
  Mo  Mo17  1  0.750  0.108  0.215  1.0
  Mo  Mo18  1  0.750  0.108  0.892  1.0
  Mo  Mo19  1  0.750  0.785  0.892  1.0
  Mo  Mo20  1  0.250  0.883  0.767  1.0
  Mo  Mo21  1  0.250  0.883  0.117  1.0
  Mo  Mo22  1  0.250  0.233  0.117  1.0
  Mo  Mo23  1  0.250  0.550  0.100  1.0
  Mo  Mo24  1  0.250  0.550  0.450  1.0
  Mo  Mo25  1  0.250  0.900  0.450  1.0
  Se  Se26  1  0.750  0.667  0.333  1.0
  Se  Se27  1  0.250  0.333  0.667  1.0
[/CIF]
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