The material structure described by Mg2SmMn3S8 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 Sm(1)S6 octahedra and corners with nine equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-67°. Sm(1) is bonded to six equivalent S(2) atoms to form SmS6 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 Sm(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 distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sm(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmMg2Mn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.550
_cell_length_b   7.547
_cell_length_c   7.552
_cell_angle_alpha   58.831
_cell_angle_beta   58.839
_cell_angle_gamma   58.840
_symmetry_Int_Tables_number   1
_cell_volume   296.178
_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
  Sm  Sm0  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  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.740  0.740  0.740  1.0
  S  S7  1  0.242  0.242  0.722  1.0
  S  S8  1  0.242  0.721  0.242  1.0
  S  S9  1  0.721  0.242  0.242  1.0
  S  S10  1  0.758  0.279  0.758  1.0
  S  S11  1  0.279  0.758  0.758  1.0
  S  S12  1  0.260  0.260  0.260  1.0
  S  S13  1  0.758  0.758  0.278  1.0
[/CIF]
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The material structure described by Mg2SmMn3S8 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 Sm(1)S6 octahedra and corners with nine equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-67°. Sm(1) is bonded to six equivalent S(2) atoms to form SmS6 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 Sm(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 distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sm(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmMg2Mn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.550
_cell_length_b   7.547
_cell_length_c   7.552
_cell_angle_alpha   58.831
_cell_angle_beta   58.839
_cell_angle_gamma   58.840
_symmetry_Int_Tables_number   1
_cell_volume   296.178
_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
  Sm  Sm0  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  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.740  0.740  0.740  1.0
  S  S7  1  0.242  0.242  0.722  1.0
  S  S8  1  0.242  0.721  0.242  1.0
  S  S9  1  0.721  0.242  0.242  1.0
  S  S10  1  0.758  0.279  0.758  1.0
  S  S11  1  0.279  0.758  0.758  1.0
  S  S12  1  0.260  0.260  0.260  1.0
  S  S13  1  0.758  0.758  0.278  1.0
[/CIF]
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