The material structure described by NaCeS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with eight equivalent Ce(1)S6 octahedra. The corner-sharing octahedra are not tilted. Ce(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CeS6 octahedra that share corners with six equivalent Ce(1)S6 octahedra, edges with four equivalent Ce(1)S6 octahedra, and edges with eight equivalent Na(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1) and four equivalent Ce(1) atoms to form SNa2Ce4 octahedra that share corners with six equivalent S(1)Na2Ce4 octahedra, edges with four equivalent S(1)Na2Ce4 octahedra, and edges with eight equivalent S(2)Na4Ce2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Na(1) and two equivalent Ce(1) atoms to form SNa4Ce2 octahedra that share corners with six equivalent S(2)Na4Ce2 octahedra, edges with four equivalent S(2)Na4Ce2 octahedra, and edges with eight equivalent S(1)Na2Ce4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.085
_cell_length_b   4.085
_cell_length_c   5.597
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   93.406
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Ce  Ce1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by NaCeS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with eight equivalent Ce(1)S6 octahedra. The corner-sharing octahedra are not tilted. Ce(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CeS6 octahedra that share corners with six equivalent Ce(1)S6 octahedra, edges with four equivalent Ce(1)S6 octahedra, and edges with eight equivalent Na(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1) and four equivalent Ce(1) atoms to form SNa2Ce4 octahedra that share corners with six equivalent S(1)Na2Ce4 octahedra, edges with four equivalent S(1)Na2Ce4 octahedra, and edges with eight equivalent S(2)Na4Ce2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Na(1) and two equivalent Ce(1) atoms to form SNa4Ce2 octahedra that share corners with six equivalent S(2)Na4Ce2 octahedra, edges with four equivalent S(2)Na4Ce2 octahedra, and edges with eight equivalent S(1)Na2Ce4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.085
_cell_length_b   4.085
_cell_length_c   5.597
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   93.406
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Ce  Ce1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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