The crystal structure described by Mg2La3MoS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mo(1)S6 octahedra and corners with nine equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-60°. La(1) 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 Mo(1)S6 octahedra, and edges with four equivalent La(1)S6 octahedra. Mo(1) is bonded to six equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent La(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), two equivalent La(1), and one Mo(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent La(1) atoms. is represented by the CIF card [CIF]
data_La3Mg2MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.128
_cell_length_b   7.917
_cell_length_c   8.128
_cell_angle_alpha   59.116
_cell_angle_beta   59.999
_cell_angle_gamma   59.115
_symmetry_Int_Tables_number   1
_cell_volume   364.874
_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  0.000  1.0
  La  La2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.874  0.877  0.874  1.0
  Mg  Mg4  1  0.126  0.123  0.126  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.730  0.777  0.730  1.0
  S  S7  1  0.270  0.223  0.737  1.0
  S  S8  1  0.252  0.744  0.252  1.0
  S  S9  1  0.737  0.223  0.270  1.0
  S  S10  1  0.748  0.256  0.748  1.0
  S  S11  1  0.263  0.777  0.730  1.0
  S  S12  1  0.270  0.223  0.270  1.0
  S  S13  1  0.730  0.777  0.263  1.0
[/CIF]
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The crystal structure described by Mg2La3MoS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mo(1)S6 octahedra and corners with nine equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-60°. La(1) 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 Mo(1)S6 octahedra, and edges with four equivalent La(1)S6 octahedra. Mo(1) is bonded to six equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent La(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), two equivalent La(1), and one Mo(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent La(1) atoms. is represented by the CIF card [CIF]
data_La3Mg2MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.128
_cell_length_b   7.917
_cell_length_c   8.128
_cell_angle_alpha   59.116
_cell_angle_beta   59.999
_cell_angle_gamma   59.115
_symmetry_Int_Tables_number   1
_cell_volume   364.874
_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  0.000  1.0
  La  La2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.874  0.877  0.874  1.0
  Mg  Mg4  1  0.126  0.123  0.126  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.730  0.777  0.730  1.0
  S  S7  1  0.270  0.223  0.737  1.0
  S  S8  1  0.252  0.744  0.252  1.0
  S  S9  1  0.737  0.223  0.270  1.0
  S  S10  1  0.748  0.256  0.748  1.0
  S  S11  1  0.263  0.777  0.730  1.0
  S  S12  1  0.270  0.223  0.270  1.0
  S  S13  1  0.730  0.777  0.263  1.0
[/CIF]
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