The material described by Mg2YMn3S8 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 Y(1)S6 octahedra and corners with nine equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. Y(1) is bonded to six equivalent S(2) atoms to form YS6 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 Y(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 to one Mg(1) and three equivalent Mn(1) atoms to form distorted corner-sharing SMgMn3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Y(1), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_YMg2Mn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.492
_cell_length_b   7.493
_cell_length_c   7.494
_cell_angle_alpha   59.248
_cell_angle_beta   59.247
_cell_angle_gamma   59.237
_symmetry_Int_Tables_number   1
_cell_volume   292.379
_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
  Y  Y0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.874  0.874  0.874  1.0
  Mg  Mg2  1  0.126  0.126  0.126  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  0.740  0.740  0.740  1.0
  S  S7  1  0.245  0.245  0.721  1.0
  S  S8  1  0.245  0.721  0.245  1.0
  S  S9  1  0.721  0.245  0.245  1.0
  S  S10  1  0.755  0.279  0.755  1.0
  S  S11  1  0.279  0.755  0.755  1.0
  S  S12  1  0.260  0.260  0.260  1.0
  S  S13  1  0.755  0.755  0.279  1.0
[/CIF]
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The material described by Mg2YMn3S8 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 Y(1)S6 octahedra and corners with nine equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. Y(1) is bonded to six equivalent S(2) atoms to form YS6 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 Y(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 to one Mg(1) and three equivalent Mn(1) atoms to form distorted corner-sharing SMgMn3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Y(1), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_YMg2Mn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.492
_cell_length_b   7.493
_cell_length_c   7.494
_cell_angle_alpha   59.248
_cell_angle_beta   59.247
_cell_angle_gamma   59.237
_symmetry_Int_Tables_number   1
_cell_volume   292.379
_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
  Y  Y0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.874  0.874  0.874  1.0
  Mg  Mg2  1  0.126  0.126  0.126  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  0.740  0.740  0.740  1.0
  S  S7  1  0.245  0.245  0.721  1.0
  S  S8  1  0.245  0.721  0.245  1.0
  S  S9  1  0.721  0.245  0.245  1.0
  S  S10  1  0.755  0.279  0.755  1.0
  S  S11  1  0.279  0.755  0.755  1.0
  S  S12  1  0.260  0.260  0.260  1.0
  S  S13  1  0.755  0.755  0.279  1.0
[/CIF]
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