The material structure described by LiMnSe2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded in a 3-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Mn(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form corner-sharing MnSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Li(1) and one Mn(1) atom to form corner-sharing SeLi3Mn tetrahedra. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Li(1) and three equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   3.993
_cell_length_c   6.571
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   90.754
_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
  Li  Li0  1  0.000  0.000  0.823  1.0
  Mn  Mn1  1  0.333  0.667  0.342  1.0
  Se  Se2  1  0.333  0.667  0.991  1.0
  Se  Se3  1  0.667  0.333  0.493  1.0
[/CIF]
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The material structure described by LiMnSe2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded in a 3-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Mn(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form corner-sharing MnSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Li(1) and one Mn(1) atom to form corner-sharing SeLi3Mn tetrahedra. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Li(1) and three equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   3.993
_cell_length_c   6.571
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   90.754
_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
  Li  Li0  1  0.000  0.000  0.823  1.0
  Mn  Mn1  1  0.333  0.667  0.342  1.0
  Se  Se2  1  0.333  0.667  0.991  1.0
  Se  Se3  1  0.667  0.333  0.493  1.0
[/CIF]
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