The crystal structure described by RbSm2CuSe4 crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(3), and four equivalent Se(2) atoms. Sm(1) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form SmSe6 octahedra that share corners with three equivalent Sm(1)Se6 octahedra,  a cornercorner with one Cu(1)Se4 tetrahedra, edges with five equivalent Sm(1)Se6 octahedra, and edges with two equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-38°. 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 Sm(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, and edges with four equivalent Sm(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Rb(1), three equivalent Sm(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing SeRb2Sm3Cu octahedra. The corner-sharing octahedral tilt angles are 65°. In the third Se site, Se(3) is bonded in a distorted square co-planar geometry to two equivalent Rb(1) and four equivalent Sm(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbSm2CuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.574
_cell_length_b   7.574
_cell_length_c   14.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.760
_symmetry_Int_Tables_number   1
_cell_volume   447.009
_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
  Rb  Rb0  1  0.891  0.109  0.750  1.0
  Rb  Rb1  1  0.109  0.891  0.250  1.0
  Sm  Sm2  1  0.366  0.634  0.063  1.0
  Sm  Sm3  1  0.634  0.366  0.937  1.0
  Sm  Sm4  1  0.366  0.634  0.437  1.0
  Sm  Sm5  1  0.634  0.366  0.563  1.0
  Cu  Cu6  1  0.162  0.838  0.750  1.0
  Cu  Cu7  1  0.838  0.162  0.250  1.0
  Se  Se8  1  0.429  0.571  0.250  1.0
  Se  Se9  1  0.571  0.429  0.750  1.0
  Se  Se10  1  0.738  0.262  0.112  1.0
  Se  Se11  1  0.262  0.738  0.888  1.0
  Se  Se12  1  0.000  0.000  0.500  1.0
  Se  Se13  1  0.000  0.000  0.000  1.0
  Se  Se14  1  0.738  0.262  0.388  1.0
  Se  Se15  1  0.262  0.738  0.612  1.0
[/CIF]
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The crystal structure described by RbSm2CuSe4 crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(3), and four equivalent Se(2) atoms. Sm(1) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form SmSe6 octahedra that share corners with three equivalent Sm(1)Se6 octahedra,  a cornercorner with one Cu(1)Se4 tetrahedra, edges with five equivalent Sm(1)Se6 octahedra, and edges with two equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-38°. 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 Sm(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, and edges with four equivalent Sm(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Rb(1), three equivalent Sm(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing SeRb2Sm3Cu octahedra. The corner-sharing octahedral tilt angles are 65°. In the third Se site, Se(3) is bonded in a distorted square co-planar geometry to two equivalent Rb(1) and four equivalent Sm(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbSm2CuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.574
_cell_length_b   7.574
_cell_length_c   14.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.760
_symmetry_Int_Tables_number   1
_cell_volume   447.009
_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
  Rb  Rb0  1  0.891  0.109  0.750  1.0
  Rb  Rb1  1  0.109  0.891  0.250  1.0
  Sm  Sm2  1  0.366  0.634  0.063  1.0
  Sm  Sm3  1  0.634  0.366  0.937  1.0
  Sm  Sm4  1  0.366  0.634  0.437  1.0
  Sm  Sm5  1  0.634  0.366  0.563  1.0
  Cu  Cu6  1  0.162  0.838  0.750  1.0
  Cu  Cu7  1  0.838  0.162  0.250  1.0
  Se  Se8  1  0.429  0.571  0.250  1.0
  Se  Se9  1  0.571  0.429  0.750  1.0
  Se  Se10  1  0.738  0.262  0.112  1.0
  Se  Se11  1  0.262  0.738  0.888  1.0
  Se  Se12  1  0.000  0.000  0.500  1.0
  Se  Se13  1  0.000  0.000  0.000  1.0
  Se  Se14  1  0.738  0.262  0.388  1.0
  Se  Se15  1  0.262  0.738  0.612  1.0
[/CIF]
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