The material described by CsScUSe3(Se2) crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 11-coordinate geometry to one Se(3), four equivalent Se(2), and six equivalent Se(1) atoms. U(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. Sc(1) is bonded to two equivalent Se(3) and four equivalent Se(2) atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent U(1), and one Se(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one U(1), and two equivalent Sc(1) atoms. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Cs(1), two equivalent U(1), and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_CsScUSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.159
_cell_length_b   10.714
_cell_length_c   11.047
_cell_angle_alpha   90.000
_cell_angle_beta   100.851
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.422
_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
  Cs  Cs0  1  0.159  0.750  0.317  1.0
  Cs  Cs1  1  0.841  0.250  0.683  1.0
  Sc  Sc2  1  0.000  0.500  0.000  1.0
  Sc  Sc3  1  0.000  0.000  0.000  1.0
  U  U4  1  0.383  0.750  0.767  1.0
  U  U5  1  0.617  0.250  0.233  1.0
  Se  Se6  1  0.805  0.639  0.610  1.0
  Se  Se7  1  0.195  0.361  0.390  1.0
  Se  Se8  1  0.805  0.861  0.610  1.0
  Se  Se9  1  0.195  0.139  0.390  1.0
  Se  Se10  1  0.583  0.514  0.166  1.0
  Se  Se11  1  0.417  0.486  0.834  1.0
  Se  Se12  1  0.583  0.986  0.166  1.0
  Se  Se13  1  0.417  0.014  0.834  1.0
  Se  Se14  1  0.979  0.750  0.957  1.0
  Se  Se15  1  0.021  0.250  0.043  1.0
[/CIF]
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The material described by CsScUSe3(Se2) crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 11-coordinate geometry to one Se(3), four equivalent Se(2), and six equivalent Se(1) atoms. U(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. Sc(1) is bonded to two equivalent Se(3) and four equivalent Se(2) atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent U(1), and one Se(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one U(1), and two equivalent Sc(1) atoms. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Cs(1), two equivalent U(1), and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_CsScUSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.159
_cell_length_b   10.714
_cell_length_c   11.047
_cell_angle_alpha   90.000
_cell_angle_beta   100.851
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.422
_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
  Cs  Cs0  1  0.159  0.750  0.317  1.0
  Cs  Cs1  1  0.841  0.250  0.683  1.0
  Sc  Sc2  1  0.000  0.500  0.000  1.0
  Sc  Sc3  1  0.000  0.000  0.000  1.0
  U  U4  1  0.383  0.750  0.767  1.0
  U  U5  1  0.617  0.250  0.233  1.0
  Se  Se6  1  0.805  0.639  0.610  1.0
  Se  Se7  1  0.195  0.361  0.390  1.0
  Se  Se8  1  0.805  0.861  0.610  1.0
  Se  Se9  1  0.195  0.139  0.390  1.0
  Se  Se10  1  0.583  0.514  0.166  1.0
  Se  Se11  1  0.417  0.486  0.834  1.0
  Se  Se12  1  0.583  0.986  0.166  1.0
  Se  Se13  1  0.417  0.014  0.834  1.0
  Se  Se14  1  0.979  0.750  0.957  1.0
  Se  Se15  1  0.021  0.250  0.043  1.0
[/CIF]
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