The compound described by NdYbS3 crystallizes in the orthorhombic Cmcm space group. Yb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 68°. Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Yb(1) and three equivalent Nd(1) atoms to form distorted SYb2Nd3 square pyramids that share corners with nine equivalent S(1)Yb2Nd3 square pyramids, corners with four equivalent S(2)Yb2Nd2 tetrahedra, edges with six equivalent S(1)Yb2Nd3 square pyramids, and edges with three equivalent S(2)Yb2Nd2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Yb(1) and two equivalent Nd(1) atoms to form SYb2Nd2 tetrahedra that share corners with eight equivalent S(1)Yb2Nd3 square pyramids, corners with four equivalent S(2)Yb2Nd2 tetrahedra, and edges with six equivalent S(1)Yb2Nd3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbNdS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.196
_cell_length_b   7.196
_cell_length_c   8.903
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.922
_symmetry_Int_Tables_number   1
_cell_volume   244.841
_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  0.000  0.500  1.0
  Yb  Yb1  1  0.000  0.000  0.000  1.0
  Nd  Nd2  1  0.747  0.253  0.250  1.0
  Nd  Nd3  1  0.253  0.747  0.750  1.0
  S  S4  1  0.639  0.361  0.585  1.0
  S  S5  1  0.639  0.361  0.915  1.0
  S  S6  1  0.361  0.639  0.085  1.0
  S  S7  1  0.361  0.639  0.415  1.0
  S  S8  1  0.108  0.892  0.250  1.0
  S  S9  1  0.892  0.108  0.750  1.0
[/CIF]
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The compound described by NdYbS3 crystallizes in the orthorhombic Cmcm space group. Yb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 68°. Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Yb(1) and three equivalent Nd(1) atoms to form distorted SYb2Nd3 square pyramids that share corners with nine equivalent S(1)Yb2Nd3 square pyramids, corners with four equivalent S(2)Yb2Nd2 tetrahedra, edges with six equivalent S(1)Yb2Nd3 square pyramids, and edges with three equivalent S(2)Yb2Nd2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Yb(1) and two equivalent Nd(1) atoms to form SYb2Nd2 tetrahedra that share corners with eight equivalent S(1)Yb2Nd3 square pyramids, corners with four equivalent S(2)Yb2Nd2 tetrahedra, and edges with six equivalent S(1)Yb2Nd3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbNdS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.196
_cell_length_b   7.196
_cell_length_c   8.903
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.922
_symmetry_Int_Tables_number   1
_cell_volume   244.841
_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  0.000  0.500  1.0
  Yb  Yb1  1  0.000  0.000  0.000  1.0
  Nd  Nd2  1  0.747  0.253  0.250  1.0
  Nd  Nd3  1  0.253  0.747  0.750  1.0
  S  S4  1  0.639  0.361  0.585  1.0
  S  S5  1  0.639  0.361  0.915  1.0
  S  S6  1  0.361  0.639  0.085  1.0
  S  S7  1  0.361  0.639  0.415  1.0
  S  S8  1  0.108  0.892  0.250  1.0
  S  S9  1  0.892  0.108  0.750  1.0
[/CIF]
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