The material described by KCuZrSe3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with two equivalent Zr(1)Se6 octahedra, edges with two equivalent Zr(1)Se6 octahedra, and edges with four equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. 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 and edges with four equivalent Zr(1)Se6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Zr(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Zr(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_KZrCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.728
_cell_length_b   7.728
_cell_length_c   10.242
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.715
_symmetry_Int_Tables_number   1
_cell_volume   299.228
_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  0.251  0.749  0.750  1.0
  K  K1  1  0.749  0.251  0.250  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.531  0.469  0.750  1.0
  Cu  Cu5  1  0.469  0.531  0.250  1.0
  Se  Se6  1  0.622  0.378  0.946  1.0
  Se  Se7  1  0.068  0.932  0.250  1.0
  Se  Se8  1  0.378  0.622  0.446  1.0
  Se  Se9  1  0.378  0.622  0.054  1.0
  Se  Se10  1  0.622  0.378  0.554  1.0
  Se  Se11  1  0.932  0.068  0.750  1.0
[/CIF]
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The material described by KCuZrSe3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with two equivalent Zr(1)Se6 octahedra, edges with two equivalent Zr(1)Se6 octahedra, and edges with four equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. 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 and edges with four equivalent Zr(1)Se6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Zr(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Zr(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_KZrCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.728
_cell_length_b   7.728
_cell_length_c   10.242
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.715
_symmetry_Int_Tables_number   1
_cell_volume   299.228
_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  0.251  0.749  0.750  1.0
  K  K1  1  0.749  0.251  0.250  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.531  0.469  0.750  1.0
  Cu  Cu5  1  0.469  0.531  0.250  1.0
  Se  Se6  1  0.622  0.378  0.946  1.0
  Se  Se7  1  0.068  0.932  0.250  1.0
  Se  Se8  1  0.378  0.622  0.446  1.0
  Se  Se9  1  0.378  0.622  0.054  1.0
  Se  Se10  1  0.622  0.378  0.554  1.0
  Se  Se11  1  0.932  0.068  0.750  1.0
[/CIF]
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