The compound described by BaGdCuSe3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Gd(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form GdSe6 octahedra that share corners with two equivalent Gd(1)Se6 octahedra, edges with two equivalent Gd(1)Se6 octahedra, and edges with four equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. 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 Gd(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 Ba(1), two equivalent Gd(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaGdCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.372
_cell_length_b   7.372
_cell_length_c   10.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.771
_symmetry_Int_Tables_number   1
_cell_volume   320.790
_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
  Ba  Ba0  1  0.251  0.749  0.750  1.0
  Ba  Ba1  1  0.749  0.251  0.250  1.0
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Gd  Gd3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.527  0.473  0.750  1.0
  Cu  Cu5  1  0.473  0.527  0.250  1.0
  Se  Se6  1  0.633  0.367  0.566  1.0
  Se  Se7  1  0.367  0.633  0.434  1.0
  Se  Se8  1  0.072  0.928  0.250  1.0
  Se  Se9  1  0.928  0.072  0.750  1.0
  Se  Se10  1  0.633  0.367  0.934  1.0
  Se  Se11  1  0.367  0.633  0.066  1.0
[/CIF]
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The compound described by BaGdCuSe3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Gd(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form GdSe6 octahedra that share corners with two equivalent Gd(1)Se6 octahedra, edges with two equivalent Gd(1)Se6 octahedra, and edges with four equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. 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 Gd(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 Ba(1), two equivalent Gd(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaGdCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.372
_cell_length_b   7.372
_cell_length_c   10.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.771
_symmetry_Int_Tables_number   1
_cell_volume   320.790
_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
  Ba  Ba0  1  0.251  0.749  0.750  1.0
  Ba  Ba1  1  0.749  0.251  0.250  1.0
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Gd  Gd3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.527  0.473  0.750  1.0
  Cu  Cu5  1  0.473  0.527  0.250  1.0
  Se  Se6  1  0.633  0.367  0.566  1.0
  Se  Se7  1  0.367  0.633  0.434  1.0
  Se  Se8  1  0.072  0.928  0.250  1.0
  Se  Se9  1  0.928  0.072  0.750  1.0
  Se  Se10  1  0.633  0.367  0.934  1.0
  Se  Se11  1  0.367  0.633  0.066  1.0
[/CIF]
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