The material structure described by La4MnSe6O crystallizes in the hexagonal P6_3mc space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 1-coordinate geometry to three equivalent Se(2), six equivalent Se(1), and one O(1) atom. In the second La site, La(2) is bonded in a distorted single-bond geometry to three equivalent Se(2), four equivalent Se(1), and one O(1) atom. Mn(1) is bonded to six equivalent Se(2) atoms to form face-sharing MnSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent La(1) and four equivalent La(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one La(1), three equivalent La(2), and two equivalent Mn(1) atoms. O(1) is bonded in a tetrahedral geometry to one La(1) and three equivalent La(2) atoms. is represented by the CIF file [CIF]
data_La4MnSe6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.137
_cell_length_b   9.837
_cell_length_c   9.837
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   598.003
_cell_formula_units_Z   2
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
  La  La0  1  0.707  0.667  0.333  1.0
  La  La1  1  0.207  0.333  0.667  1.0
  La  La2  1  0.661  0.200  0.800  1.0
  La  La3  1  0.161  0.400  0.200  1.0
  La  La4  1  0.161  0.800  0.600  1.0
  La  La5  1  0.661  0.200  0.400  1.0
  La  La6  1  0.661  0.600  0.800  1.0
  La  La7  1  0.161  0.800  0.200  1.0
  Mn  Mn8  1  0.994  1.000  0.000  1.0
  Mn  Mn9  1  0.494  0.000  0.000  1.0
  Se  Se10  1  0.445  0.530  0.060  1.0
  Se  Se11  1  0.945  0.470  0.940  1.0
  Se  Se12  1  0.945  0.060  0.530  1.0
  Se  Se13  1  0.445  0.530  0.470  1.0
  Se  Se14  1  0.445  0.940  0.470  1.0
  Se  Se15  1  0.945  0.470  0.530  1.0
  Se  Se16  1  0.263  0.126  0.874  1.0
  Se  Se17  1  0.763  0.252  0.126  1.0
  Se  Se18  1  0.763  0.874  0.748  1.0
  Se  Se19  1  0.263  0.126  0.252  1.0
  Se  Se20  1  0.263  0.748  0.874  1.0
  Se  Se21  1  0.763  0.874  0.126  1.0
  O  O22  1  0.044  0.667  0.333  1.0
  O  O23  1  0.544  0.333  0.667  1.0
[/CIF]
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The material structure described by La4MnSe6O crystallizes in the hexagonal P6_3mc space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 1-coordinate geometry to three equivalent Se(2), six equivalent Se(1), and one O(1) atom. In the second La site, La(2) is bonded in a distorted single-bond geometry to three equivalent Se(2), four equivalent Se(1), and one O(1) atom. Mn(1) is bonded to six equivalent Se(2) atoms to form face-sharing MnSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent La(1) and four equivalent La(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one La(1), three equivalent La(2), and two equivalent Mn(1) atoms. O(1) is bonded in a tetrahedral geometry to one La(1) and three equivalent La(2) atoms. is represented by the CIF file [CIF]
data_La4MnSe6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.137
_cell_length_b   9.837
_cell_length_c   9.837
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   598.003
_cell_formula_units_Z   2
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
  La  La0  1  0.707  0.667  0.333  1.0
  La  La1  1  0.207  0.333  0.667  1.0
  La  La2  1  0.661  0.200  0.800  1.0
  La  La3  1  0.161  0.400  0.200  1.0
  La  La4  1  0.161  0.800  0.600  1.0
  La  La5  1  0.661  0.200  0.400  1.0
  La  La6  1  0.661  0.600  0.800  1.0
  La  La7  1  0.161  0.800  0.200  1.0
  Mn  Mn8  1  0.994  1.000  0.000  1.0
  Mn  Mn9  1  0.494  0.000  0.000  1.0
  Se  Se10  1  0.445  0.530  0.060  1.0
  Se  Se11  1  0.945  0.470  0.940  1.0
  Se  Se12  1  0.945  0.060  0.530  1.0
  Se  Se13  1  0.445  0.530  0.470  1.0
  Se  Se14  1  0.445  0.940  0.470  1.0
  Se  Se15  1  0.945  0.470  0.530  1.0
  Se  Se16  1  0.263  0.126  0.874  1.0
  Se  Se17  1  0.763  0.252  0.126  1.0
  Se  Se18  1  0.763  0.874  0.748  1.0
  Se  Se19  1  0.263  0.126  0.252  1.0
  Se  Se20  1  0.263  0.748  0.874  1.0
  Se  Se21  1  0.763  0.874  0.126  1.0
  O  O22  1  0.044  0.667  0.333  1.0
  O  O23  1  0.544  0.333  0.667  1.0
[/CIF]
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