The material described by Mg2La3MnS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent La(2)S6 octahedra, corners with three equivalent Mn(1)S6 octahedra, and corners with six equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, edges with two equivalent La(2)S6 octahedra, and edges with two equivalent Mn(1)S6 octahedra. In the second La site, La(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent La(1)S6 octahedra. Mn(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(2)S6 octahedra, and edges with four equivalent La(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), one La(2), and one Mn(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one La(2), and two equivalent La(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent La(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Mg2MnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.099
_cell_length_b   7.901
_cell_length_c   8.124
_cell_angle_alpha   59.066
_cell_angle_beta   59.909
_cell_angle_gamma   59.497
_symmetry_Int_Tables_number   1
_cell_volume   363.310
_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
  La  La0  1  0.500  0.500  0.500  1.0
  La  La1  1  0.500  0.500  1.000  1.0
  La  La2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.874  0.877  0.875  1.0
  Mg  Mg4  1  0.126  0.123  0.125  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.731  0.776  0.730  1.0
  S  S7  1  0.269  0.224  0.737  1.0
  S  S8  1  0.253  0.744  0.252  1.0
  S  S9  1  0.734  0.221  0.273  1.0
  S  S10  1  0.747  0.256  0.748  1.0
  S  S11  1  0.266  0.779  0.727  1.0
  S  S12  1  0.269  0.224  0.270  1.0
  S  S13  1  0.731  0.776  0.263  1.0
[/CIF]
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The material described by Mg2La3MnS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent La(2)S6 octahedra, corners with three equivalent Mn(1)S6 octahedra, and corners with six equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, edges with two equivalent La(2)S6 octahedra, and edges with two equivalent Mn(1)S6 octahedra. In the second La site, La(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent La(1)S6 octahedra. Mn(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(2)S6 octahedra, and edges with four equivalent La(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), one La(2), and one Mn(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one La(2), and two equivalent La(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent La(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Mg2MnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.099
_cell_length_b   7.901
_cell_length_c   8.124
_cell_angle_alpha   59.066
_cell_angle_beta   59.909
_cell_angle_gamma   59.497
_symmetry_Int_Tables_number   1
_cell_volume   363.310
_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
  La  La0  1  0.500  0.500  0.500  1.0
  La  La1  1  0.500  0.500  1.000  1.0
  La  La2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.874  0.877  0.875  1.0
  Mg  Mg4  1  0.126  0.123  0.125  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.731  0.776  0.730  1.0
  S  S7  1  0.269  0.224  0.737  1.0
  S  S8  1  0.253  0.744  0.252  1.0
  S  S9  1  0.734  0.221  0.273  1.0
  S  S10  1  0.747  0.256  0.748  1.0
  S  S11  1  0.266  0.779  0.727  1.0
  S  S12  1  0.269  0.224  0.270  1.0
  S  S13  1  0.731  0.776  0.263  1.0
[/CIF]
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