The crystal structure described by CaNd2S4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Nd(1) is bonded to eight equivalent S(1) atoms to form a mixture of distorted corner, edge, and face-sharing NdS8 hexagonal bipyramids. S(1) is bonded to two equivalent Ca(1) and four equivalent Nd(1) atoms to form a mixture of distorted corner, edge, and face-sharing SCa2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the CIF card [CIF]
data_Ca(NdS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.430
_cell_length_b   7.430
_cell_length_c   7.430
_cell_angle_alpha   109.647
_cell_angle_beta   109.647
_cell_angle_gamma   109.119
_symmetry_Int_Tables_number   1
_cell_volume   315.760
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Nd  Nd2  1  0.375  0.996  0.121  1.0
  Nd  Nd3  1  0.004  0.125  0.379  1.0
  Nd  Nd4  1  0.875  0.254  0.879  1.0
  Nd  Nd5  1  0.746  0.625  0.621  1.0
  S  S6  1  0.626  0.878  0.894  1.0
  S  S7  1  0.628  0.876  0.394  1.0
  S  S8  1  0.122  0.015  0.748  1.0
  S  S9  1  0.482  0.235  0.606  1.0
  S  S10  1  0.765  0.372  0.248  1.0
  S  S11  1  0.124  0.518  0.752  1.0
  S  S12  1  0.268  0.374  0.252  1.0
  S  S13  1  0.985  0.732  0.106  1.0
[/CIF]
.
The crystal structure described by CaNd2S4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Nd(1) is bonded to eight equivalent S(1) atoms to form a mixture of distorted corner, edge, and face-sharing NdS8 hexagonal bipyramids. S(1) is bonded to two equivalent Ca(1) and four equivalent Nd(1) atoms to form a mixture of distorted corner, edge, and face-sharing SCa2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the CIF card [CIF]
data_Ca(NdS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.430
_cell_length_b   7.430
_cell_length_c   7.430
_cell_angle_alpha   109.647
_cell_angle_beta   109.647
_cell_angle_gamma   109.119
_symmetry_Int_Tables_number   1
_cell_volume   315.760
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Nd  Nd2  1  0.375  0.996  0.121  1.0
  Nd  Nd3  1  0.004  0.125  0.379  1.0
  Nd  Nd4  1  0.875  0.254  0.879  1.0
  Nd  Nd5  1  0.746  0.625  0.621  1.0
  S  S6  1  0.626  0.878  0.894  1.0
  S  S7  1  0.628  0.876  0.394  1.0
  S  S8  1  0.122  0.015  0.748  1.0
  S  S9  1  0.482  0.235  0.606  1.0
  S  S10  1  0.765  0.372  0.248  1.0
  S  S11  1  0.124  0.518  0.752  1.0
  S  S12  1  0.268  0.374  0.252  1.0
  S  S13  1  0.985  0.732  0.106  1.0
[/CIF]
.