The material described by Hf3TaCo8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 12-coordinate geometry to one Hf(3), three equivalent Hf(2), three equivalent Co(1), three equivalent Co(4), and six equivalent Co(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to three equivalent Hf(1), one Ta(1), three equivalent Co(2), three equivalent Co(4), and six equivalent Co(1) atoms. In the third Hf site, Hf(3) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Ta(1), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. Ta(1) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(3), three equivalent Co(2), three equivalent Co(3), and six equivalent Co(1) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one Hf(1), one Hf(3), two equivalent Hf(2), two equivalent Ta(1), one Co(3), one Co(4), and four equivalent Co(1) atoms to form CoHf4Ta2Co6 cuboctahedra that share corners with two equivalent Co(3)Hf3Ta3Co6 cuboctahedra, corners with two equivalent Co(4)Hf6Co6 cuboctahedra, corners with four equivalent Co(1)Hf4Ta2Co6 cuboctahedra, corners with ten equivalent Co(2)Hf5TaCo6 cuboctahedra, edges with two equivalent Co(1)Hf4Ta2Co6 cuboctahedra, edges with four equivalent Co(2)Hf5TaCo6 cuboctahedra, faces with three equivalent Co(3)Hf3Ta3Co6 cuboctahedra, faces with three equivalent Co(4)Hf6Co6 cuboctahedra, faces with four equivalent Co(2)Hf5TaCo6 cuboctahedra, and faces with eight equivalent Co(1)Hf4Ta2Co6 cuboctahedra. In the second Co site, Co(2) is bonded to one Hf(2), two equivalent Hf(1), two equivalent Hf(3), one Ta(1), one Co(3), one Co(4), and four equivalent Co(2) atoms to form CoHf5TaCo6 cuboctahedra that share corners with two equivalent Co(3)Hf3Ta3Co6 cuboctahedra, corners with two equivalent Co(4)Hf6Co6 cuboctahedra, corners with four equivalent Co(2)Hf5TaCo6 cuboctahedra, corners with ten equivalent Co(1)Hf4Ta2Co6 cuboctahedra, edges with two equivalent Co(2)Hf5TaCo6 cuboctahedra, edges with four equivalent Co(1)Hf4Ta2Co6 cuboctahedra, faces with three equivalent Co(3)Hf3Ta3Co6 cuboctahedra, faces with three equivalent Co(4)Hf6Co6 cuboctahedra, faces with four equivalent Co(1)Hf4Ta2Co6 cuboctahedra, and faces with eight equivalent Co(2)Hf5TaCo6 cuboctahedra. In the third Co site, Co(3) is bonded to three equivalent Hf(3), three equivalent Ta(1), three equivalent Co(1), and three equivalent Co(2) atoms to form CoHf3Ta3Co6 cuboctahedra that share corners with six equivalent Co(1)Hf4Ta2Co6 cuboctahedra, corners with six equivalent Co(2)Hf5TaCo6 cuboctahedra, corners with six equivalent Co(4)Hf6Co6 cuboctahedra, edges with six equivalent Co(3)Hf3Ta3Co6 cuboctahedra, faces with nine equivalent Co(1)Hf4Ta2Co6 cuboctahedra, and faces with nine equivalent Co(2)Hf5TaCo6 cuboctahedra. In the fourth Co site, Co(4) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Co(1), and three equivalent Co(2) atoms to form CoHf6Co6 cuboctahedra that share corners with six equivalent Co(3)Hf3Ta3Co6 cuboctahedra, corners with six equivalent Co(1)Hf4Ta2Co6 cuboctahedra, corners with six equivalent Co(2)Hf5TaCo6 cuboctahedra, edges with six equivalent Co(4)Hf6Co6 cuboctahedra, faces with nine equivalent Co(1)Hf4Ta2Co6 cuboctahedra, and faces with nine equivalent Co(2)Hf5TaCo6 cuboctahedra. is represented by the CIF file [CIF]
data_Hf3TaCo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.386
_cell_length_b   8.386
_cell_length_c   8.386
_cell_angle_alpha   33.530
_cell_angle_beta   33.530
_cell_angle_gamma   33.530
_symmetry_Int_Tables_number   1
_cell_volume   160.258
_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  0.625  0.625  0.625  1.0
  Hf  Hf1  1  0.001  0.001  0.001  1.0
  Hf  Hf2  1  0.499  0.499  0.499  1.0
  Ta  Ta3  1  0.125  0.125  0.125  1.0
  Co  Co4  1  0.562  0.065  0.562  1.0
  Co  Co5  1  0.062  0.560  0.062  1.0
  Co  Co6  1  0.065  0.562  0.562  1.0
  Co  Co7  1  0.560  0.062  0.062  1.0
  Co  Co8  1  0.813  0.813  0.813  1.0
  Co  Co9  1  0.313  0.313  0.313  1.0
  Co  Co10  1  0.562  0.562  0.065  1.0
  Co  Co11  1  0.062  0.062  0.560  1.0
[/CIF]
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The material described by Hf3TaCo8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 12-coordinate geometry to one Hf(3), three equivalent Hf(2), three equivalent Co(1), three equivalent Co(4), and six equivalent Co(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to three equivalent Hf(1), one Ta(1), three equivalent Co(2), three equivalent Co(4), and six equivalent Co(1) atoms. In the third Hf site, Hf(3) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Ta(1), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. Ta(1) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(3), three equivalent Co(2), three equivalent Co(3), and six equivalent Co(1) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one Hf(1), one Hf(3), two equivalent Hf(2), two equivalent Ta(1), one Co(3), one Co(4), and four equivalent Co(1) atoms to form CoHf4Ta2Co6 cuboctahedra that share corners with two equivalent Co(3)Hf3Ta3Co6 cuboctahedra, corners with two equivalent Co(4)Hf6Co6 cuboctahedra, corners with four equivalent Co(1)Hf4Ta2Co6 cuboctahedra, corners with ten equivalent Co(2)Hf5TaCo6 cuboctahedra, edges with two equivalent Co(1)Hf4Ta2Co6 cuboctahedra, edges with four equivalent Co(2)Hf5TaCo6 cuboctahedra, faces with three equivalent Co(3)Hf3Ta3Co6 cuboctahedra, faces with three equivalent Co(4)Hf6Co6 cuboctahedra, faces with four equivalent Co(2)Hf5TaCo6 cuboctahedra, and faces with eight equivalent Co(1)Hf4Ta2Co6 cuboctahedra. In the second Co site, Co(2) is bonded to one Hf(2), two equivalent Hf(1), two equivalent Hf(3), one Ta(1), one Co(3), one Co(4), and four equivalent Co(2) atoms to form CoHf5TaCo6 cuboctahedra that share corners with two equivalent Co(3)Hf3Ta3Co6 cuboctahedra, corners with two equivalent Co(4)Hf6Co6 cuboctahedra, corners with four equivalent Co(2)Hf5TaCo6 cuboctahedra, corners with ten equivalent Co(1)Hf4Ta2Co6 cuboctahedra, edges with two equivalent Co(2)Hf5TaCo6 cuboctahedra, edges with four equivalent Co(1)Hf4Ta2Co6 cuboctahedra, faces with three equivalent Co(3)Hf3Ta3Co6 cuboctahedra, faces with three equivalent Co(4)Hf6Co6 cuboctahedra, faces with four equivalent Co(1)Hf4Ta2Co6 cuboctahedra, and faces with eight equivalent Co(2)Hf5TaCo6 cuboctahedra. In the third Co site, Co(3) is bonded to three equivalent Hf(3), three equivalent Ta(1), three equivalent Co(1), and three equivalent Co(2) atoms to form CoHf3Ta3Co6 cuboctahedra that share corners with six equivalent Co(1)Hf4Ta2Co6 cuboctahedra, corners with six equivalent Co(2)Hf5TaCo6 cuboctahedra, corners with six equivalent Co(4)Hf6Co6 cuboctahedra, edges with six equivalent Co(3)Hf3Ta3Co6 cuboctahedra, faces with nine equivalent Co(1)Hf4Ta2Co6 cuboctahedra, and faces with nine equivalent Co(2)Hf5TaCo6 cuboctahedra. In the fourth Co site, Co(4) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Co(1), and three equivalent Co(2) atoms to form CoHf6Co6 cuboctahedra that share corners with six equivalent Co(3)Hf3Ta3Co6 cuboctahedra, corners with six equivalent Co(1)Hf4Ta2Co6 cuboctahedra, corners with six equivalent Co(2)Hf5TaCo6 cuboctahedra, edges with six equivalent Co(4)Hf6Co6 cuboctahedra, faces with nine equivalent Co(1)Hf4Ta2Co6 cuboctahedra, and faces with nine equivalent Co(2)Hf5TaCo6 cuboctahedra. is represented by the CIF file [CIF]
data_Hf3TaCo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.386
_cell_length_b   8.386
_cell_length_c   8.386
_cell_angle_alpha   33.530
_cell_angle_beta   33.530
_cell_angle_gamma   33.530
_symmetry_Int_Tables_number   1
_cell_volume   160.258
_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  0.625  0.625  0.625  1.0
  Hf  Hf1  1  0.001  0.001  0.001  1.0
  Hf  Hf2  1  0.499  0.499  0.499  1.0
  Ta  Ta3  1  0.125  0.125  0.125  1.0
  Co  Co4  1  0.562  0.065  0.562  1.0
  Co  Co5  1  0.062  0.560  0.062  1.0
  Co  Co6  1  0.065  0.562  0.562  1.0
  Co  Co7  1  0.560  0.062  0.062  1.0
  Co  Co8  1  0.813  0.813  0.813  1.0
  Co  Co9  1  0.313  0.313  0.313  1.0
  Co  Co10  1  0.562  0.562  0.065  1.0
  Co  Co11  1  0.062  0.062  0.560  1.0
[/CIF]
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