The material structure described by HfMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. In the second Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. In the third Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Mn(1), three equivalent Mn(2), and six equivalent Mn(3) atoms. In the fourth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Mn(1), three equivalent Mn(2), and six equivalent Mn(3) atoms. In the fifth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Mn(1), three equivalent Mn(2), and six equivalent Mn(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Mn(2), and three equivalent Mn(3) atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Hf(2,2); four Hf(1,1); two equivalent Mn(1); and four equivalent Mn(2) atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Hf(1,1); four Hf(2,2); two equivalent Mn(1); and four equivalent Mn(3) atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.944
_cell_length_b   4.944
_cell_length_c   16.139
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.914
_symmetry_Int_Tables_number   1
_cell_volume   341.949
_cell_formula_units_Z   8
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  1.000  0.000  0.594  1.0
  Hf  Hf1  1  0.000  1.000  0.406  1.0
  Hf  Hf2  1  0.000  1.000  0.094  1.0
  Hf  Hf3  1  1.000  0.000  0.906  1.0
  Hf  Hf4  1  0.667  0.333  0.344  1.0
  Hf  Hf5  1  0.333  0.667  0.656  1.0
  Hf  Hf6  1  0.333  0.667  0.844  1.0
  Hf  Hf7  1  0.667  0.333  0.156  1.0
  Mn  Mn8  1  0.667  0.333  0.625  1.0
  Mn  Mn9  1  0.333  0.667  0.375  1.0
  Mn  Mn10  1  0.333  0.667  0.125  1.0
  Mn  Mn11  1  0.667  0.333  0.875  1.0
  Mn  Mn12  1  0.500  0.000  0.500  1.0
  Mn  Mn13  1  0.500  0.500  0.500  1.0
  Mn  Mn14  1  0.000  0.500  0.500  1.0
  Mn  Mn15  1  0.500  0.000  0.000  1.0
  Mn  Mn16  1  0.500  0.500  0.000  1.0
  Mn  Mn17  1  0.000  0.500  0.000  1.0
  Mn  Mn18  1  0.837  0.673  0.750  1.0
  Mn  Mn19  1  0.836  0.164  0.750  1.0
  Mn  Mn20  1  0.327  0.163  0.750  1.0
  Mn  Mn21  1  0.163  0.327  0.250  1.0
  Mn  Mn22  1  0.164  0.836  0.250  1.0
  Mn  Mn23  1  0.673  0.837  0.250  1.0
[/CIF]
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The material structure described by HfMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. In the second Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. In the third Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Mn(1), three equivalent Mn(2), and six equivalent Mn(3) atoms. In the fourth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Mn(1), three equivalent Mn(2), and six equivalent Mn(3) atoms. In the fifth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Mn(1), three equivalent Mn(2), and six equivalent Mn(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Mn(2), and three equivalent Mn(3) atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Hf(2,2); four Hf(1,1); two equivalent Mn(1); and four equivalent Mn(2) atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Hf(1,1); four Hf(2,2); two equivalent Mn(1); and four equivalent Mn(3) atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.944
_cell_length_b   4.944
_cell_length_c   16.139
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.914
_symmetry_Int_Tables_number   1
_cell_volume   341.949
_cell_formula_units_Z   8
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  1.000  0.000  0.594  1.0
  Hf  Hf1  1  0.000  1.000  0.406  1.0
  Hf  Hf2  1  0.000  1.000  0.094  1.0
  Hf  Hf3  1  1.000  0.000  0.906  1.0
  Hf  Hf4  1  0.667  0.333  0.344  1.0
  Hf  Hf5  1  0.333  0.667  0.656  1.0
  Hf  Hf6  1  0.333  0.667  0.844  1.0
  Hf  Hf7  1  0.667  0.333  0.156  1.0
  Mn  Mn8  1  0.667  0.333  0.625  1.0
  Mn  Mn9  1  0.333  0.667  0.375  1.0
  Mn  Mn10  1  0.333  0.667  0.125  1.0
  Mn  Mn11  1  0.667  0.333  0.875  1.0
  Mn  Mn12  1  0.500  0.000  0.500  1.0
  Mn  Mn13  1  0.500  0.500  0.500  1.0
  Mn  Mn14  1  0.000  0.500  0.500  1.0
  Mn  Mn15  1  0.500  0.000  0.000  1.0
  Mn  Mn16  1  0.500  0.500  0.000  1.0
  Mn  Mn17  1  0.000  0.500  0.000  1.0
  Mn  Mn18  1  0.837  0.673  0.750  1.0
  Mn  Mn19  1  0.836  0.164  0.750  1.0
  Mn  Mn20  1  0.327  0.163  0.750  1.0
  Mn  Mn21  1  0.163  0.327  0.250  1.0
  Mn  Mn22  1  0.164  0.836  0.250  1.0
  Mn  Mn23  1  0.673  0.837  0.250  1.0
[/CIF]
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