The compound described by ScHf3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to twelve equivalent Hf(1) atoms to form ScHf12 cuboctahedra that share corners with six equivalent Sc(1)Hf12 cuboctahedra, corners with twelve equivalent Hf(1)Hf8Sc4 cuboctahedra, edges with eighteen equivalent Hf(1)Hf8Sc4 cuboctahedra, faces with eight equivalent Sc(1)Hf12 cuboctahedra, and faces with twelve equivalent Hf(1)Hf8Sc4 cuboctahedra. Hf(1) is bonded to four equivalent Sc(1) and eight equivalent Hf(1) atoms to form HfHf8Sc4 cuboctahedra that share corners with four equivalent Sc(1)Hf12 cuboctahedra, corners with fourteen equivalent Hf(1)Hf8Sc4 cuboctahedra, edges with six equivalent Sc(1)Hf12 cuboctahedra, edges with twelve equivalent Hf(1)Hf8Sc4 cuboctahedra, faces with four equivalent Sc(1)Hf12 cuboctahedra, and faces with sixteen equivalent Hf(1)Hf8Sc4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.433
_cell_length_b   6.433
_cell_length_c   5.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   180.400
_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  0.166  0.333  0.250  1.0
  Hf  Hf1  1  0.667  0.834  0.250  1.0
  Hf  Hf2  1  0.166  0.834  0.250  1.0
  Hf  Hf3  1  0.834  0.667  0.750  1.0
  Hf  Hf4  1  0.333  0.166  0.750  1.0
  Hf  Hf5  1  0.834  0.166  0.750  1.0
  Sc  Sc6  1  0.333  0.667  0.750  1.0
  Sc  Sc7  1  0.667  0.333  0.250  1.0
[/CIF]
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The compound described by ScHf3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to twelve equivalent Hf(1) atoms to form ScHf12 cuboctahedra that share corners with six equivalent Sc(1)Hf12 cuboctahedra, corners with twelve equivalent Hf(1)Hf8Sc4 cuboctahedra, edges with eighteen equivalent Hf(1)Hf8Sc4 cuboctahedra, faces with eight equivalent Sc(1)Hf12 cuboctahedra, and faces with twelve equivalent Hf(1)Hf8Sc4 cuboctahedra. Hf(1) is bonded to four equivalent Sc(1) and eight equivalent Hf(1) atoms to form HfHf8Sc4 cuboctahedra that share corners with four equivalent Sc(1)Hf12 cuboctahedra, corners with fourteen equivalent Hf(1)Hf8Sc4 cuboctahedra, edges with six equivalent Sc(1)Hf12 cuboctahedra, edges with twelve equivalent Hf(1)Hf8Sc4 cuboctahedra, faces with four equivalent Sc(1)Hf12 cuboctahedra, and faces with sixteen equivalent Hf(1)Hf8Sc4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.433
_cell_length_b   6.433
_cell_length_c   5.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   180.400
_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  0.166  0.333  0.250  1.0
  Hf  Hf1  1  0.667  0.834  0.250  1.0
  Hf  Hf2  1  0.166  0.834  0.250  1.0
  Hf  Hf3  1  0.834  0.667  0.750  1.0
  Hf  Hf4  1  0.333  0.166  0.750  1.0
  Hf  Hf5  1  0.834  0.166  0.750  1.0
  Sc  Sc6  1  0.333  0.667  0.750  1.0
  Sc  Sc7  1  0.667  0.333  0.250  1.0
[/CIF]
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