The material described by ErNd5S8 crystallizes in the tetragonal I-4 space group. Er(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted ErS8 hexagonal bipyramids that share corners with eight equivalent Nd(1)S8 hexagonal bipyramids, edges with four equivalent Nd(2)S8 hexagonal bipyramids, and faces with eight equivalent Nd(1)S8 hexagonal bipyramids. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted NdS8 hexagonal bipyramids that share corners with two equivalent Er(1)S8 hexagonal bipyramids, corners with two equivalent Nd(2)S8 hexagonal bipyramids, corners with four equivalent Nd(1)S8 hexagonal bipyramids, edges with four equivalent Nd(1)S8 hexagonal bipyramids, faces with two equivalent Er(1)S8 hexagonal bipyramids, faces with two equivalent Nd(2)S8 hexagonal bipyramids, and faces with four equivalent Nd(1)S8 hexagonal bipyramids. In the second Nd site, Nd(2) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted NdS8 hexagonal bipyramids that share corners with eight equivalent Nd(1)S8 hexagonal bipyramids, edges with four equivalent Er(1)S8 hexagonal bipyramids, and faces with eight equivalent Nd(1)S8 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Er(1), one Nd(2), and four equivalent Nd(1) atoms to form a mixture of distorted edge, face, and corner-sharing SNd5Er octahedra. The corner-sharing octahedral tilt angles range from 17-50°. In the second S site, S(2) is bonded to one Er(1), one Nd(2), and four equivalent Nd(1) atoms to form a mixture of distorted edge, face, and corner-sharing SNd5Er octahedra. The corner-sharing octahedral tilt angles range from 16-50°. is represented by the CIF file [CIF]
data_Nd5ErS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.399
_cell_length_b   7.399
_cell_length_c   7.399
_cell_angle_alpha   109.704
_cell_angle_beta   109.704
_cell_angle_gamma   109.007
_symmetry_Int_Tables_number   1
_cell_volume   311.810
_cell_formula_units_Z   1
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
  Nd  Nd0  1  0.624  0.751  0.623  1.0
  Nd  Nd1  1  0.999  0.376  0.127  1.0
  Nd  Nd2  1  0.128  0.001  0.377  1.0
  Nd  Nd3  1  0.500  0.500  0.000  1.0
  Nd  Nd4  1  0.249  0.872  0.873  1.0
  Er  Er5  1  0.750  0.250  0.500  1.0
  S  S6  1  0.727  0.982  0.112  1.0
  S  S7  1  0.870  0.615  0.888  1.0
  S  S8  1  0.529  0.125  0.749  1.0
  S  S9  1  0.875  0.624  0.403  1.0
  S  S10  1  0.220  0.471  0.597  1.0
  S  S11  1  0.385  0.273  0.255  1.0
  S  S12  1  0.018  0.130  0.745  1.0
  S  S13  1  0.376  0.780  0.251  1.0
[/CIF]
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The material described by ErNd5S8 crystallizes in the tetragonal I-4 space group. Er(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted ErS8 hexagonal bipyramids that share corners with eight equivalent Nd(1)S8 hexagonal bipyramids, edges with four equivalent Nd(2)S8 hexagonal bipyramids, and faces with eight equivalent Nd(1)S8 hexagonal bipyramids. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted NdS8 hexagonal bipyramids that share corners with two equivalent Er(1)S8 hexagonal bipyramids, corners with two equivalent Nd(2)S8 hexagonal bipyramids, corners with four equivalent Nd(1)S8 hexagonal bipyramids, edges with four equivalent Nd(1)S8 hexagonal bipyramids, faces with two equivalent Er(1)S8 hexagonal bipyramids, faces with two equivalent Nd(2)S8 hexagonal bipyramids, and faces with four equivalent Nd(1)S8 hexagonal bipyramids. In the second Nd site, Nd(2) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted NdS8 hexagonal bipyramids that share corners with eight equivalent Nd(1)S8 hexagonal bipyramids, edges with four equivalent Er(1)S8 hexagonal bipyramids, and faces with eight equivalent Nd(1)S8 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Er(1), one Nd(2), and four equivalent Nd(1) atoms to form a mixture of distorted edge, face, and corner-sharing SNd5Er octahedra. The corner-sharing octahedral tilt angles range from 17-50°. In the second S site, S(2) is bonded to one Er(1), one Nd(2), and four equivalent Nd(1) atoms to form a mixture of distorted edge, face, and corner-sharing SNd5Er octahedra. The corner-sharing octahedral tilt angles range from 16-50°. is represented by the CIF file [CIF]
data_Nd5ErS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.399
_cell_length_b   7.399
_cell_length_c   7.399
_cell_angle_alpha   109.704
_cell_angle_beta   109.704
_cell_angle_gamma   109.007
_symmetry_Int_Tables_number   1
_cell_volume   311.810
_cell_formula_units_Z   1
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
  Nd  Nd0  1  0.624  0.751  0.623  1.0
  Nd  Nd1  1  0.999  0.376  0.127  1.0
  Nd  Nd2  1  0.128  0.001  0.377  1.0
  Nd  Nd3  1  0.500  0.500  0.000  1.0
  Nd  Nd4  1  0.249  0.872  0.873  1.0
  Er  Er5  1  0.750  0.250  0.500  1.0
  S  S6  1  0.727  0.982  0.112  1.0
  S  S7  1  0.870  0.615  0.888  1.0
  S  S8  1  0.529  0.125  0.749  1.0
  S  S9  1  0.875  0.624  0.403  1.0
  S  S10  1  0.220  0.471  0.597  1.0
  S  S11  1  0.385  0.273  0.255  1.0
  S  S12  1  0.018  0.130  0.745  1.0
  S  S13  1  0.376  0.780  0.251  1.0
[/CIF]
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