The material structure described by KHo2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. Ho(1) is bonded to one Se(2), two equivalent Se(1), and three equivalent Se(3) atoms to form HoSe6 octahedra that share  a cornercorner with one Ho(1)Se6 octahedra, corners with four equivalent Cu(2)Se4 tetrahedra, edges with four equivalent Ho(1)Se6 octahedra, edges with two equivalent Cu(1)Se4 tetrahedra, and edges with three equivalent Cu(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and edges with four equivalent Ho(1)Se6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Ho(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, edges with three equivalent Ho(1)Se6 octahedra, and  an edgeedge with one Cu(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-63°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent Ho(1), one Cu(1), and two equivalent Cu(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ho(1), and two equivalent Cu(1) atoms. In the third Se site, Se(3) is bonded to one K(1), three equivalent Ho(1), and two equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing SeKHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KHo2Cu3Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.482
_cell_length_b   7.482
_cell_length_c   16.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.197
_symmetry_Int_Tables_number   1
_cell_volume   498.510
_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  0.938  0.062  0.750  1.0
  K  K1  1  0.062  0.938  0.250  1.0
  Ho  Ho2  1  0.808  0.192  0.093  1.0
  Ho  Ho3  1  0.192  0.808  0.907  1.0
  Ho  Ho4  1  0.808  0.192  0.407  1.0
  Ho  Ho5  1  0.192  0.808  0.593  1.0
  Cu  Cu6  1  0.341  0.659  0.250  1.0
  Cu  Cu7  1  0.659  0.341  0.750  1.0
  Cu  Cu8  1  0.584  0.416  0.031  1.0
  Cu  Cu9  1  0.416  0.584  0.969  1.0
  Cu  Cu10  1  0.584  0.416  0.469  1.0
  Cu  Cu11  1  0.416  0.584  0.531  1.0
  Se  Se12  1  0.441  0.559  0.119  1.0
  Se  Se13  1  0.559  0.441  0.881  1.0
  Se  Se14  1  0.441  0.559  0.381  1.0
  Se  Se15  1  0.559  0.441  0.619  1.0
  Se  Se16  1  0.749  0.251  0.250  1.0
  Se  Se17  1  0.251  0.749  0.750  1.0
  Se  Se18  1  0.834  0.166  0.928  1.0
  Se  Se19  1  0.166  0.834  0.072  1.0
  Se  Se20  1  0.834  0.166  0.572  1.0
  Se  Se21  1  0.166  0.834  0.428  1.0
[/CIF]
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The material structure described by KHo2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. Ho(1) is bonded to one Se(2), two equivalent Se(1), and three equivalent Se(3) atoms to form HoSe6 octahedra that share  a cornercorner with one Ho(1)Se6 octahedra, corners with four equivalent Cu(2)Se4 tetrahedra, edges with four equivalent Ho(1)Se6 octahedra, edges with two equivalent Cu(1)Se4 tetrahedra, and edges with three equivalent Cu(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and edges with four equivalent Ho(1)Se6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Ho(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, edges with three equivalent Ho(1)Se6 octahedra, and  an edgeedge with one Cu(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-63°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent Ho(1), one Cu(1), and two equivalent Cu(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ho(1), and two equivalent Cu(1) atoms. In the third Se site, Se(3) is bonded to one K(1), three equivalent Ho(1), and two equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing SeKHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KHo2Cu3Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.482
_cell_length_b   7.482
_cell_length_c   16.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.197
_symmetry_Int_Tables_number   1
_cell_volume   498.510
_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  0.938  0.062  0.750  1.0
  K  K1  1  0.062  0.938  0.250  1.0
  Ho  Ho2  1  0.808  0.192  0.093  1.0
  Ho  Ho3  1  0.192  0.808  0.907  1.0
  Ho  Ho4  1  0.808  0.192  0.407  1.0
  Ho  Ho5  1  0.192  0.808  0.593  1.0
  Cu  Cu6  1  0.341  0.659  0.250  1.0
  Cu  Cu7  1  0.659  0.341  0.750  1.0
  Cu  Cu8  1  0.584  0.416  0.031  1.0
  Cu  Cu9  1  0.416  0.584  0.969  1.0
  Cu  Cu10  1  0.584  0.416  0.469  1.0
  Cu  Cu11  1  0.416  0.584  0.531  1.0
  Se  Se12  1  0.441  0.559  0.119  1.0
  Se  Se13  1  0.559  0.441  0.881  1.0
  Se  Se14  1  0.441  0.559  0.381  1.0
  Se  Se15  1  0.559  0.441  0.619  1.0
  Se  Se16  1  0.749  0.251  0.250  1.0
  Se  Se17  1  0.251  0.749  0.750  1.0
  Se  Se18  1  0.834  0.166  0.928  1.0
  Se  Se19  1  0.166  0.834  0.072  1.0
  Se  Se20  1  0.834  0.166  0.572  1.0
  Se  Se21  1  0.166  0.834  0.428  1.0
[/CIF]
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