The structure described by La3MnS5 crystallizes in the hexagonal P6_3/mcm space group. La(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(2) atoms. Mn(1) is bonded to six equivalent S(1) atoms to form face-sharing MnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent La(1) and two equivalent Mn(1) atoms to form distorted SLa3Mn2 trigonal bipyramids that share corners with four equivalent S(2)La6 octahedra, corners with ten equivalent S(1)La3Mn2 trigonal bipyramids, edges with four equivalent S(2)La6 octahedra, and faces with two equivalent S(1)La3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second S site, S(2) is bonded to six equivalent La(1) atoms to form SLa6 octahedra that share corners with six equivalent S(2)La6 octahedra, corners with six equivalent S(1)La3Mn2 trigonal bipyramids, edges with three equivalent S(2)La6 octahedra, edges with six equivalent S(1)La3Mn2 trigonal bipyramids, and faces with two equivalent S(2)La6 octahedra. The corner-sharing octahedral tilt angles are 32°. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3MnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.157
_cell_length_b   8.157
_cell_length_c   6.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   400.065
_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  0.602  0.602  0.750  1.0
  La  La1  1  0.398  0.000  0.750  1.0
  La  La2  1  0.000  0.398  0.750  1.0
  La  La3  1  0.398  0.398  0.250  1.0
  La  La4  1  0.602  0.000  0.250  1.0
  La  La5  1  0.000  0.602  0.250  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  Mn  Mn7  1  0.000  0.000  0.500  1.0
  S  S8  1  0.240  0.240  0.750  1.0
  S  S9  1  0.760  0.000  0.750  1.0
  S  S10  1  0.000  0.760  0.750  1.0
  S  S11  1  0.760  0.760  0.250  1.0
  S  S12  1  0.240  0.000  0.250  1.0
  S  S13  1  0.000  0.240  0.250  1.0
  S  S14  1  0.667  0.333  0.000  1.0
  S  S15  1  0.333  0.667  0.000  1.0
  S  S16  1  0.333  0.667  0.500  1.0
  S  S17  1  0.667  0.333  0.500  1.0
[/CIF]
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The structure described by La3MnS5 crystallizes in the hexagonal P6_3/mcm space group. La(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(2) atoms. Mn(1) is bonded to six equivalent S(1) atoms to form face-sharing MnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent La(1) and two equivalent Mn(1) atoms to form distorted SLa3Mn2 trigonal bipyramids that share corners with four equivalent S(2)La6 octahedra, corners with ten equivalent S(1)La3Mn2 trigonal bipyramids, edges with four equivalent S(2)La6 octahedra, and faces with two equivalent S(1)La3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second S site, S(2) is bonded to six equivalent La(1) atoms to form SLa6 octahedra that share corners with six equivalent S(2)La6 octahedra, corners with six equivalent S(1)La3Mn2 trigonal bipyramids, edges with three equivalent S(2)La6 octahedra, edges with six equivalent S(1)La3Mn2 trigonal bipyramids, and faces with two equivalent S(2)La6 octahedra. The corner-sharing octahedral tilt angles are 32°. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3MnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.157
_cell_length_b   8.157
_cell_length_c   6.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   400.065
_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  0.602  0.602  0.750  1.0
  La  La1  1  0.398  0.000  0.750  1.0
  La  La2  1  0.000  0.398  0.750  1.0
  La  La3  1  0.398  0.398  0.250  1.0
  La  La4  1  0.602  0.000  0.250  1.0
  La  La5  1  0.000  0.602  0.250  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  Mn  Mn7  1  0.000  0.000  0.500  1.0
  S  S8  1  0.240  0.240  0.750  1.0
  S  S9  1  0.760  0.000  0.750  1.0
  S  S10  1  0.000  0.760  0.750  1.0
  S  S11  1  0.760  0.760  0.250  1.0
  S  S12  1  0.240  0.000  0.250  1.0
  S  S13  1  0.000  0.240  0.250  1.0
  S  S14  1  0.667  0.333  0.000  1.0
  S  S15  1  0.333  0.667  0.000  1.0
  S  S16  1  0.333  0.667  0.500  1.0
  S  S17  1  0.667  0.333  0.500  1.0
[/CIF]
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