The crystal structure described by NaLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent S(1) atoms to form NaS6 octahedra that share corners with six equivalent La(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. La(1) is bonded to six equivalent S(1) atoms to form LaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. S(1) is bonded to three equivalent Na(1) and three equivalent La(1) atoms to form a mixture of corner and edge-sharing SNa3La3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaLaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.051
_cell_length_b   7.051
_cell_length_c   7.051
_cell_angle_alpha   34.800
_cell_angle_beta   34.800
_cell_angle_gamma   34.800
_symmetry_Int_Tables_number   1
_cell_volume   101.910
_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  0.500  0.500  0.500  1.0
  La  La1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.254  0.254  0.254  1.0
  S  S3  1  0.746  0.746  0.746  1.0
[/CIF]
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The crystal structure described by NaLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent S(1) atoms to form NaS6 octahedra that share corners with six equivalent La(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. La(1) is bonded to six equivalent S(1) atoms to form LaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. S(1) is bonded to three equivalent Na(1) and three equivalent La(1) atoms to form a mixture of corner and edge-sharing SNa3La3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaLaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.051
_cell_length_b   7.051
_cell_length_c   7.051
_cell_angle_alpha   34.800
_cell_angle_beta   34.800
_cell_angle_gamma   34.800
_symmetry_Int_Tables_number   1
_cell_volume   101.910
_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  0.500  0.500  0.500  1.0
  La  La1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.254  0.254  0.254  1.0
  S  S3  1  0.746  0.746  0.746  1.0
[/CIF]
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