The compound described by UScS3 crystallizes in the orthorhombic Cmcm space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent U(1) and two equivalent Sc(1) atoms to form distorted SSc2U3 trigonal bipyramids that share corners with four equivalent S(2)Sc2U2 tetrahedra, corners with nine equivalent S(1)Sc2U3 trigonal bipyramids, edges with three equivalent S(2)Sc2U2 tetrahedra, and edges with six equivalent S(1)Sc2U3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent U(1) and two equivalent Sc(1) atoms to form distorted SSc2U2 tetrahedra that share corners with four equivalent S(2)Sc2U2 tetrahedra, corners with eight equivalent S(1)Sc2U3 trigonal bipyramids, and edges with six equivalent S(1)Sc2U3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScUS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.754
_cell_length_b   6.400
_cell_length_c   9.222
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.051
_symmetry_Int_Tables_number   1
_cell_volume   211.811
_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
  Sc  Sc0  1  0.500  0.000  0.500  1.0
  Sc  Sc1  1  0.500  0.000  0.000  1.0
  U  U2  1  0.752  0.504  0.250  1.0
  U  U3  1  0.248  0.496  0.750  1.0
  S  S4  1  0.859  0.719  0.939  1.0
  S  S5  1  0.141  0.281  0.061  1.0
  S  S6  1  0.141  0.281  0.439  1.0
  S  S7  1  0.859  0.719  0.561  1.0
  S  S8  1  0.581  0.163  0.750  1.0
  S  S9  1  0.419  0.837  0.250  1.0
[/CIF]
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The compound described by UScS3 crystallizes in the orthorhombic Cmcm space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent U(1) and two equivalent Sc(1) atoms to form distorted SSc2U3 trigonal bipyramids that share corners with four equivalent S(2)Sc2U2 tetrahedra, corners with nine equivalent S(1)Sc2U3 trigonal bipyramids, edges with three equivalent S(2)Sc2U2 tetrahedra, and edges with six equivalent S(1)Sc2U3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent U(1) and two equivalent Sc(1) atoms to form distorted SSc2U2 tetrahedra that share corners with four equivalent S(2)Sc2U2 tetrahedra, corners with eight equivalent S(1)Sc2U3 trigonal bipyramids, and edges with six equivalent S(1)Sc2U3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScUS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.754
_cell_length_b   6.400
_cell_length_c   9.222
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.051
_symmetry_Int_Tables_number   1
_cell_volume   211.811
_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
  Sc  Sc0  1  0.500  0.000  0.500  1.0
  Sc  Sc1  1  0.500  0.000  0.000  1.0
  U  U2  1  0.752  0.504  0.250  1.0
  U  U3  1  0.248  0.496  0.750  1.0
  S  S4  1  0.859  0.719  0.939  1.0
  S  S5  1  0.141  0.281  0.061  1.0
  S  S6  1  0.141  0.281  0.439  1.0
  S  S7  1  0.859  0.719  0.561  1.0
  S  S8  1  0.581  0.163  0.750  1.0
  S  S9  1  0.419  0.837  0.250  1.0
[/CIF]
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