The material structure described by Ca(TbS2)2 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Tb(1) is bonded to eight equivalent S(1) atoms to form a mixture of distorted edge, corner, and face-sharing TbS8 hexagonal bipyramids. S(1) is bonded to two equivalent Ca(1) and four equivalent Tb(1) atoms to form a mixture of distorted edge, corner, and face-sharing SCa2Tb4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(TbS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.276
_cell_length_b   7.276
_cell_length_c   7.276
_cell_angle_alpha   109.524
_cell_angle_beta   109.524
_cell_angle_gamma   109.366
_symmetry_Int_Tables_number   1
_cell_volume   296.505
_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
  Ca  Ca0  1  0.750  0.250  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Tb  Tb2  1  0.247  0.625  0.122  1.0
  Tb  Tb3  1  0.375  0.497  0.622  1.0
  Tb  Tb4  1  0.503  0.125  0.878  1.0
  Tb  Tb5  1  0.875  0.753  0.378  1.0
  S  S6  1  0.131  0.736  0.751  1.0
  S  S7  1  0.619  0.869  0.105  1.0
  S  S8  1  0.264  0.014  0.395  1.0
  S  S9  1  0.619  0.869  0.605  1.0
  S  S10  1  0.486  0.381  0.251  1.0
  S  S11  1  0.764  0.514  0.895  1.0
  S  S12  1  0.986  0.381  0.249  1.0
  S  S13  1  0.131  0.236  0.749  1.0
[/CIF]
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The material structure described by Ca(TbS2)2 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Tb(1) is bonded to eight equivalent S(1) atoms to form a mixture of distorted edge, corner, and face-sharing TbS8 hexagonal bipyramids. S(1) is bonded to two equivalent Ca(1) and four equivalent Tb(1) atoms to form a mixture of distorted edge, corner, and face-sharing SCa2Tb4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(TbS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.276
_cell_length_b   7.276
_cell_length_c   7.276
_cell_angle_alpha   109.524
_cell_angle_beta   109.524
_cell_angle_gamma   109.366
_symmetry_Int_Tables_number   1
_cell_volume   296.505
_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
  Ca  Ca0  1  0.750  0.250  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Tb  Tb2  1  0.247  0.625  0.122  1.0
  Tb  Tb3  1  0.375  0.497  0.622  1.0
  Tb  Tb4  1  0.503  0.125  0.878  1.0
  Tb  Tb5  1  0.875  0.753  0.378  1.0
  S  S6  1  0.131  0.736  0.751  1.0
  S  S7  1  0.619  0.869  0.105  1.0
  S  S8  1  0.264  0.014  0.395  1.0
  S  S9  1  0.619  0.869  0.605  1.0
  S  S10  1  0.486  0.381  0.251  1.0
  S  S11  1  0.764  0.514  0.895  1.0
  S  S12  1  0.986  0.381  0.249  1.0
  S  S13  1  0.131  0.236  0.749  1.0
[/CIF]
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