The structure described by SrCuLuSe3 crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Lu(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form LuSe6 octahedra that share corners with two equivalent Lu(1)Se6 octahedra, edges with two equivalent Lu(1)Se6 octahedra, and edges with four equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. 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 Lu(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 Sr(1), two equivalent Lu(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded to two equivalent Sr(1), two equivalent Lu(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu2Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_SrLuCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.071
_cell_length_b   7.071
_cell_length_c   10.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.639
_symmetry_Int_Tables_number   1
_cell_volume   287.248
_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
  Sr  Sr0  1  0.751  0.249  0.250  1.0
  Sr  Sr1  1  0.249  0.751  0.750  1.0
  Lu  Lu2  1  0.000  0.000  0.000  1.0
  Lu  Lu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.529  0.471  0.750  1.0
  Cu  Cu5  1  0.471  0.529  0.250  1.0
  Se  Se6  1  0.362  0.638  0.438  1.0
  Se  Se7  1  0.923  0.077  0.750  1.0
  Se  Se8  1  0.638  0.362  0.938  1.0
  Se  Se9  1  0.362  0.638  0.062  1.0
  Se  Se10  1  0.077  0.923  0.250  1.0
  Se  Se11  1  0.638  0.362  0.562  1.0
[/CIF]
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The structure described by SrCuLuSe3 crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Lu(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form LuSe6 octahedra that share corners with two equivalent Lu(1)Se6 octahedra, edges with two equivalent Lu(1)Se6 octahedra, and edges with four equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. 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 Lu(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 Sr(1), two equivalent Lu(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded to two equivalent Sr(1), two equivalent Lu(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu2Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_SrLuCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.071
_cell_length_b   7.071
_cell_length_c   10.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.639
_symmetry_Int_Tables_number   1
_cell_volume   287.248
_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
  Sr  Sr0  1  0.751  0.249  0.250  1.0
  Sr  Sr1  1  0.249  0.751  0.750  1.0
  Lu  Lu2  1  0.000  0.000  0.000  1.0
  Lu  Lu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.529  0.471  0.750  1.0
  Cu  Cu5  1  0.471  0.529  0.250  1.0
  Se  Se6  1  0.362  0.638  0.438  1.0
  Se  Se7  1  0.923  0.077  0.750  1.0
  Se  Se8  1  0.638  0.362  0.938  1.0
  Se  Se9  1  0.362  0.638  0.062  1.0
  Se  Se10  1  0.077  0.923  0.250  1.0
  Se  Se11  1  0.638  0.362  0.562  1.0
[/CIF]
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