The material structure described by Mg2LaMn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent La(1)S6 octahedra and corners with nine equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-70°. La(1) is bonded to six equivalent S(2) atoms to form distorted LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Mn(1)S6 octahedra. Mn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent Mn(1) atoms. In the second S site, S(2) is bonded to one Mg(1), one La(1), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing SLaMgMn2 trigonal pyramids. is represented by the CIF file [CIF]
data_LaMg2Mn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.638
_cell_length_b   7.635
_cell_length_c   7.635
_cell_angle_alpha   57.937
_cell_angle_beta   57.911
_cell_angle_gamma   57.895
_symmetry_Int_Tables_number   1
_cell_volume   299.756
_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
  Mg  Mg1  1  0.876  0.876  0.876  1.0
  Mg  Mg2  1  0.124  0.124  0.124  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  1.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.744  0.744  0.744  1.0
  S  S7  1  0.238  0.238  0.719  1.0
  S  S8  1  0.238  0.719  0.238  1.0
  S  S9  1  0.719  0.238  0.238  1.0
  S  S10  1  0.762  0.281  0.761  1.0
  S  S11  1  0.281  0.762  0.762  1.0
  S  S12  1  0.256  0.256  0.256  1.0
  S  S13  1  0.762  0.762  0.281  1.0
[/CIF]
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The material structure described by Mg2LaMn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent La(1)S6 octahedra and corners with nine equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-70°. La(1) is bonded to six equivalent S(2) atoms to form distorted LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Mn(1)S6 octahedra. Mn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent Mn(1) atoms. In the second S site, S(2) is bonded to one Mg(1), one La(1), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing SLaMgMn2 trigonal pyramids. is represented by the CIF file [CIF]
data_LaMg2Mn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.638
_cell_length_b   7.635
_cell_length_c   7.635
_cell_angle_alpha   57.937
_cell_angle_beta   57.911
_cell_angle_gamma   57.895
_symmetry_Int_Tables_number   1
_cell_volume   299.756
_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
  Mg  Mg1  1  0.876  0.876  0.876  1.0
  Mg  Mg2  1  0.124  0.124  0.124  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  1.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.744  0.744  0.744  1.0
  S  S7  1  0.238  0.238  0.719  1.0
  S  S8  1  0.238  0.719  0.238  1.0
  S  S9  1  0.719  0.238  0.238  1.0
  S  S10  1  0.762  0.281  0.761  1.0
  S  S11  1  0.281  0.762  0.762  1.0
  S  S12  1  0.256  0.256  0.256  1.0
  S  S13  1  0.762  0.762  0.281  1.0
[/CIF]
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