The crystal structure described by MgYbS3 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted edge-sharing MgS6 pentagonal pyramids. Yb(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 in a 5-coordinate geometry to two equivalent Mg(1) and three equivalent Yb(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Yb(1) atoms to form distorted edge-sharing SYb2Mg2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.536
_cell_length_b   5.536
_cell_length_c   7.285
_cell_angle_alpha   99.815
_cell_angle_beta   99.815
_cell_angle_gamma   100.824
_symmetry_Int_Tables_number   1
_cell_volume   211.324
_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
  Mg  Mg0  1  0.295  0.705  1.000  1.0
  Mg  Mg1  1  0.705  0.295  1.000  1.0
  S  S2  1  0.384  0.955  0.740  1.0
  S  S3  1  0.616  0.045  0.260  1.0
  S  S4  1  0.045  0.616  0.260  1.0
  S  S5  1  0.955  0.384  0.740  1.0
  S  S6  1  0.527  0.527  0.259  1.0
  S  S7  1  0.473  0.473  0.741  1.0
  Yb  Yb8  1  0.807  0.807  0.601  1.0
  Yb  Yb9  1  0.193  0.193  0.399  1.0
[/CIF]
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The crystal structure described by MgYbS3 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted edge-sharing MgS6 pentagonal pyramids. Yb(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 in a 5-coordinate geometry to two equivalent Mg(1) and three equivalent Yb(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Yb(1) atoms to form distorted edge-sharing SYb2Mg2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.536
_cell_length_b   5.536
_cell_length_c   7.285
_cell_angle_alpha   99.815
_cell_angle_beta   99.815
_cell_angle_gamma   100.824
_symmetry_Int_Tables_number   1
_cell_volume   211.324
_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
  Mg  Mg0  1  0.295  0.705  1.000  1.0
  Mg  Mg1  1  0.705  0.295  1.000  1.0
  S  S2  1  0.384  0.955  0.740  1.0
  S  S3  1  0.616  0.045  0.260  1.0
  S  S4  1  0.045  0.616  0.260  1.0
  S  S5  1  0.955  0.384  0.740  1.0
  S  S6  1  0.527  0.527  0.259  1.0
  S  S7  1  0.473  0.473  0.741  1.0
  Yb  Yb8  1  0.807  0.807  0.601  1.0
  Yb  Yb9  1  0.193  0.193  0.399  1.0
[/CIF]
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