The compound described by NaCe2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. Na(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form NaSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with four equivalent Ce(1)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, and edges with ten equivalent Ce(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Ce(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CeSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with four equivalent Ce(1)Se6 octahedra, edges with five equivalent Na(1)Se6 octahedra, and edges with seven equivalent Ce(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Na(1) and four equivalent Ce(1) atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Se site, Se(2) is bonded to two equivalent Na(1) and four equivalent Ce(1) atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_NaCe2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.431
_cell_length_b   7.431
_cell_length_c   7.431
_cell_angle_alpha   146.729
_cell_angle_beta   132.220
_cell_angle_gamma   59.465
_symmetry_Int_Tables_number   1
_cell_volume   165.232
_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  0.664  0.664  0.000  1.0
  Ce  Ce2  1  0.336  0.336  0.000  1.0
  Se  Se3  1  0.500  0.000  0.500  1.0
  Se  Se4  1  0.169  0.669  0.500  1.0
  Se  Se5  1  0.831  0.331  0.500  1.0
[/CIF]
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The compound described by NaCe2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. Na(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form NaSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with four equivalent Ce(1)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, and edges with ten equivalent Ce(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Ce(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CeSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with four equivalent Ce(1)Se6 octahedra, edges with five equivalent Na(1)Se6 octahedra, and edges with seven equivalent Ce(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Na(1) and four equivalent Ce(1) atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Se site, Se(2) is bonded to two equivalent Na(1) and four equivalent Ce(1) atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_NaCe2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.431
_cell_length_b   7.431
_cell_length_c   7.431
_cell_angle_alpha   146.729
_cell_angle_beta   132.220
_cell_angle_gamma   59.465
_symmetry_Int_Tables_number   1
_cell_volume   165.232
_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  0.664  0.664  0.000  1.0
  Ce  Ce2  1  0.336  0.336  0.000  1.0
  Se  Se3  1  0.500  0.000  0.500  1.0
  Se  Se4  1  0.169  0.669  0.500  1.0
  Se  Se5  1  0.831  0.331  0.500  1.0
[/CIF]
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