The material described by ScHf5 crystallizes in the hexagonal P-62m space group. Sc(1) is bonded to six equivalent Hf(1) and six equivalent Hf(2) atoms to form ScHf12 cuboctahedra that share corners with eighteen equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with six equivalent Sc(1)Hf12 cuboctahedra, edges with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra, faces with two equivalent Sc(1)Hf12 cuboctahedra, faces with six equivalent Hf(2)Hf9Sc3 cuboctahedra, and faces with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Sc(1), four equivalent Hf(2), and six equivalent Hf(1) atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with four equivalent Sc(1)Hf12 cuboctahedra, edges with six equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with eight equivalent Hf(2)Hf9Sc3 cuboctahedra, faces with four equivalent Sc(1)Hf12 cuboctahedra, faces with eight equivalent Hf(1)Hf10Sc2 cuboctahedra, and faces with eight equivalent Hf(2)Hf9Sc3 cuboctahedra. In the second Hf site, Hf(2) is bonded to three equivalent Sc(1), three equivalent Hf(2), and six equivalent Hf(1) atoms to form HfHf9Sc3 cuboctahedra that share corners with nine equivalent Sc(1)Hf12 cuboctahedra, corners with nine equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with six equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra, faces with three equivalent Sc(1)Hf12 cuboctahedra, faces with five equivalent Hf(2)Hf9Sc3 cuboctahedra, and faces with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra. is represented by the CIF file [CIF]
data_Hf5Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.561
_cell_length_b   5.561
_cell_length_c   5.025
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   134.587
_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  0.661  0.000  0.000  1.0
  Hf  Hf1  1  1.000  0.661  0.000  1.0
  Hf  Hf2  1  0.339  0.339  0.000  1.0
  Hf  Hf3  1  0.333  0.667  0.500  1.0
  Hf  Hf4  1  0.667  0.333  0.500  1.0
  Sc  Sc5  1  1.000  0.000  0.500  1.0
[/CIF]
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The material described by ScHf5 crystallizes in the hexagonal P-62m space group. Sc(1) is bonded to six equivalent Hf(1) and six equivalent Hf(2) atoms to form ScHf12 cuboctahedra that share corners with eighteen equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with six equivalent Sc(1)Hf12 cuboctahedra, edges with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra, faces with two equivalent Sc(1)Hf12 cuboctahedra, faces with six equivalent Hf(2)Hf9Sc3 cuboctahedra, and faces with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Sc(1), four equivalent Hf(2), and six equivalent Hf(1) atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with four equivalent Sc(1)Hf12 cuboctahedra, edges with six equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with eight equivalent Hf(2)Hf9Sc3 cuboctahedra, faces with four equivalent Sc(1)Hf12 cuboctahedra, faces with eight equivalent Hf(1)Hf10Sc2 cuboctahedra, and faces with eight equivalent Hf(2)Hf9Sc3 cuboctahedra. In the second Hf site, Hf(2) is bonded to three equivalent Sc(1), three equivalent Hf(2), and six equivalent Hf(1) atoms to form HfHf9Sc3 cuboctahedra that share corners with nine equivalent Sc(1)Hf12 cuboctahedra, corners with nine equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with six equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra, faces with three equivalent Sc(1)Hf12 cuboctahedra, faces with five equivalent Hf(2)Hf9Sc3 cuboctahedra, and faces with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra. is represented by the CIF file [CIF]
data_Hf5Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.561
_cell_length_b   5.561
_cell_length_c   5.025
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   134.587
_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  0.661  0.000  0.000  1.0
  Hf  Hf1  1  1.000  0.661  0.000  1.0
  Hf  Hf2  1  0.339  0.339  0.000  1.0
  Hf  Hf3  1  0.333  0.667  0.500  1.0
  Hf  Hf4  1  0.667  0.333  0.500  1.0
  Sc  Sc5  1  1.000  0.000  0.500  1.0
[/CIF]
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