The structure described by Yb2SmS4 crystallizes in the tetragonal I-42d space group. Yb(1) is bonded to eight equivalent S(1) atoms to form distorted YbS8 hexagonal bipyramids that share corners with four equivalent Yb(1)S8 hexagonal bipyramids, corners with four equivalent Sm(1)S8 hexagonal bipyramids, edges with four equivalent Yb(1)S8 hexagonal bipyramids, faces with four equivalent Yb(1)S8 hexagonal bipyramids, and faces with four equivalent Sm(1)S8 hexagonal bipyramids. Sm(1) is bonded to eight equivalent S(1) atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent Yb(1)S8 hexagonal bipyramids, edges with four equivalent Sm(1)S8 hexagonal bipyramids, and faces with eight equivalent Yb(1)S8 hexagonal bipyramids. S(1) is bonded to four equivalent Yb(1) and two equivalent Sm(1) atoms to form a mixture of distorted edge, face, and corner-sharing SYb4Sm2 octahedra. The corner-sharing octahedral tilt angles range from 15-50°. is represented by the CIF file [CIF]
data_Yb2SmS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.305
_cell_length_b   7.305
_cell_length_c   7.305
_cell_angle_alpha   108.703
_cell_angle_beta   108.703
_cell_angle_gamma   111.018
_symmetry_Int_Tables_number   1
_cell_volume   299.919
_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
  Yb  Yb0  1  0.000  0.375  0.125  1.0
  Yb  Yb1  1  0.625  0.750  0.625  1.0
  Yb  Yb2  1  0.250  0.875  0.875  1.0
  Yb  Yb3  1  0.125  1.000  0.375  1.0
  Sm  Sm4  1  0.750  0.250  0.500  1.0
  Sm  Sm5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.029  0.136  0.756  1.0
  S  S7  1  0.728  0.971  0.107  1.0
  S  S8  1  0.871  0.614  0.393  1.0
  S  S9  1  0.379  0.272  0.244  1.0
  S  S10  1  0.864  0.621  0.893  1.0
  S  S11  1  0.221  0.478  0.607  1.0
  S  S12  1  0.522  0.129  0.744  1.0
  S  S13  1  0.386  0.779  0.256  1.0
[/CIF]
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The structure described by Yb2SmS4 crystallizes in the tetragonal I-42d space group. Yb(1) is bonded to eight equivalent S(1) atoms to form distorted YbS8 hexagonal bipyramids that share corners with four equivalent Yb(1)S8 hexagonal bipyramids, corners with four equivalent Sm(1)S8 hexagonal bipyramids, edges with four equivalent Yb(1)S8 hexagonal bipyramids, faces with four equivalent Yb(1)S8 hexagonal bipyramids, and faces with four equivalent Sm(1)S8 hexagonal bipyramids. Sm(1) is bonded to eight equivalent S(1) atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent Yb(1)S8 hexagonal bipyramids, edges with four equivalent Sm(1)S8 hexagonal bipyramids, and faces with eight equivalent Yb(1)S8 hexagonal bipyramids. S(1) is bonded to four equivalent Yb(1) and two equivalent Sm(1) atoms to form a mixture of distorted edge, face, and corner-sharing SYb4Sm2 octahedra. The corner-sharing octahedral tilt angles range from 15-50°. is represented by the CIF file [CIF]
data_Yb2SmS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.305
_cell_length_b   7.305
_cell_length_c   7.305
_cell_angle_alpha   108.703
_cell_angle_beta   108.703
_cell_angle_gamma   111.018
_symmetry_Int_Tables_number   1
_cell_volume   299.919
_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
  Yb  Yb0  1  0.000  0.375  0.125  1.0
  Yb  Yb1  1  0.625  0.750  0.625  1.0
  Yb  Yb2  1  0.250  0.875  0.875  1.0
  Yb  Yb3  1  0.125  1.000  0.375  1.0
  Sm  Sm4  1  0.750  0.250  0.500  1.0
  Sm  Sm5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.029  0.136  0.756  1.0
  S  S7  1  0.728  0.971  0.107  1.0
  S  S8  1  0.871  0.614  0.393  1.0
  S  S9  1  0.379  0.272  0.244  1.0
  S  S10  1  0.864  0.621  0.893  1.0
  S  S11  1  0.221  0.478  0.607  1.0
  S  S12  1  0.522  0.129  0.744  1.0
  S  S13  1  0.386  0.779  0.256  1.0
[/CIF]
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