The material described by CaLa2S4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. La(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. S(1) is bonded to two equivalent Ca(1) and four equivalent La(1) atoms to form a mixture of distorted corner, edge, and face-sharing SCa2La4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the CIF file [CIF]
data_Ca(LaS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.536
_cell_length_b   7.536
_cell_length_c   7.536
_cell_angle_alpha   109.657
_cell_angle_beta   109.657
_cell_angle_gamma   109.100
_symmetry_Int_Tables_number   1
_cell_volume   329.479
_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  1.000  0.000  0.000  1.0
  La  La2  1  0.506  0.125  0.881  1.0
  La  La3  1  0.875  0.756  0.381  1.0
  La  La4  1  0.244  0.625  0.119  1.0
  La  La5  1  0.375  0.494  0.619  1.0
  S  S6  1  0.982  0.374  0.248  1.0
  S  S7  1  0.485  0.376  0.252  1.0
  S  S8  1  0.626  0.874  0.609  1.0
  S  S9  1  0.124  0.232  0.748  1.0
  S  S10  1  0.768  0.515  0.891  1.0
  S  S11  1  0.624  0.876  0.109  1.0
  S  S12  1  0.265  0.018  0.391  1.0
  S  S13  1  0.126  0.735  0.752  1.0
[/CIF]
.
The material described by CaLa2S4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. La(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. S(1) is bonded to two equivalent Ca(1) and four equivalent La(1) atoms to form a mixture of distorted corner, edge, and face-sharing SCa2La4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the CIF file [CIF]
data_Ca(LaS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.536
_cell_length_b   7.536
_cell_length_c   7.536
_cell_angle_alpha   109.657
_cell_angle_beta   109.657
_cell_angle_gamma   109.100
_symmetry_Int_Tables_number   1
_cell_volume   329.479
_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  1.000  0.000  0.000  1.0
  La  La2  1  0.506  0.125  0.881  1.0
  La  La3  1  0.875  0.756  0.381  1.0
  La  La4  1  0.244  0.625  0.119  1.0
  La  La5  1  0.375  0.494  0.619  1.0
  S  S6  1  0.982  0.374  0.248  1.0
  S  S7  1  0.485  0.376  0.252  1.0
  S  S8  1  0.626  0.874  0.609  1.0
  S  S9  1  0.124  0.232  0.748  1.0
  S  S10  1  0.768  0.515  0.891  1.0
  S  S11  1  0.624  0.876  0.109  1.0
  S  S12  1  0.265  0.018  0.391  1.0
  S  S13  1  0.126  0.735  0.752  1.0
[/CIF]
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