The crystal structure described by NaMnSe2 is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. Na(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form NaSe6 octahedra that share corners with six equivalent Mn(1)Se4 tetrahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with three equivalent Mn(1)Se4 tetrahedra. Mn(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form MnSe4 tetrahedra that share corners with six equivalent Na(1)Se6 octahedra, corners with six equivalent Mn(1)Se4 tetrahedra, and edges with three equivalent Na(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 19-53°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to three equivalent Na(1) and one Mn(1) atom. In the second Se site, Se(2) is bonded to three equivalent Na(1) and three equivalent Mn(1) atoms to form distorted edge-sharing SeNa3Mn3 octahedra. is represented by the CIF card [CIF]
data_NaMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.026
_cell_length_b   4.026
_cell_length_c   7.234
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   101.534
_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  0.773  1.0
  Mn  Mn1  1  0.333  0.667  0.334  1.0
  Se  Se2  1  0.333  0.667  0.017  1.0
  Se  Se3  1  0.667  0.333  0.477  1.0
[/CIF]
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The crystal structure described by NaMnSe2 is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. Na(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form NaSe6 octahedra that share corners with six equivalent Mn(1)Se4 tetrahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with three equivalent Mn(1)Se4 tetrahedra. Mn(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form MnSe4 tetrahedra that share corners with six equivalent Na(1)Se6 octahedra, corners with six equivalent Mn(1)Se4 tetrahedra, and edges with three equivalent Na(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 19-53°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to three equivalent Na(1) and one Mn(1) atom. In the second Se site, Se(2) is bonded to three equivalent Na(1) and three equivalent Mn(1) atoms to form distorted edge-sharing SeNa3Mn3 octahedra. is represented by the CIF card [CIF]
data_NaMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.026
_cell_length_b   4.026
_cell_length_c   7.234
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   101.534
_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  0.773  1.0
  Mn  Mn1  1  0.333  0.667  0.334  1.0
  Se  Se2  1  0.333  0.667  0.017  1.0
  Se  Se3  1  0.667  0.333  0.477  1.0
[/CIF]
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