The compound described by KCuHfS3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Hf(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form HfS6 octahedra that share corners with two equivalent Hf(1)S6 octahedra, edges with two equivalent Hf(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Hf(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Hf(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Hf(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_KHfCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.732
_cell_length_b   7.391
_cell_length_c   9.762
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   104.626
_symmetry_Int_Tables_number   1
_cell_volume   260.546
_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
  K  K0  1  0.255  0.509  0.250  1.0
  K  K1  1  0.745  0.491  0.750  1.0
  Hf  Hf2  1  0.000  0.000  0.000  1.0
  Hf  Hf3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.535  0.069  0.250  1.0
  Cu  Cu5  1  0.465  0.931  0.750  1.0
  S  S6  1  0.381  0.761  0.551  1.0
  S  S7  1  0.619  0.239  0.449  1.0
  S  S8  1  0.619  0.239  0.051  1.0
  S  S9  1  0.063  0.126  0.750  1.0
  S  S10  1  0.937  0.874  0.250  1.0
  S  S11  1  0.381  0.761  0.949  1.0
[/CIF]
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The compound described by KCuHfS3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Hf(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form HfS6 octahedra that share corners with two equivalent Hf(1)S6 octahedra, edges with two equivalent Hf(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Hf(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Hf(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Hf(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_KHfCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.732
_cell_length_b   7.391
_cell_length_c   9.762
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   104.626
_symmetry_Int_Tables_number   1
_cell_volume   260.546
_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
  K  K0  1  0.255  0.509  0.250  1.0
  K  K1  1  0.745  0.491  0.750  1.0
  Hf  Hf2  1  0.000  0.000  0.000  1.0
  Hf  Hf3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.535  0.069  0.250  1.0
  Cu  Cu5  1  0.465  0.931  0.750  1.0
  S  S6  1  0.381  0.761  0.551  1.0
  S  S7  1  0.619  0.239  0.449  1.0
  S  S8  1  0.619  0.239  0.051  1.0
  S  S9  1  0.063  0.126  0.750  1.0
  S  S10  1  0.937  0.874  0.250  1.0
  S  S11  1  0.381  0.761  0.949  1.0
[/CIF]
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