The crystal structure described by MnAl2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Mn(1) is bonded to four equivalent S(1) atoms to form MnS4 tetrahedra that share corners with twelve equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles are 58°. Al(1) is bonded to six equivalent S(1) atoms to form AlS6 octahedra that share corners with six equivalent Mn(1)S4 tetrahedra and edges with six equivalent Al(1)S6 octahedra. S(1) is bonded to one Mn(1) and three equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SMnAl3 trigonal pyramids. is represented by the CIF file [CIF]
data_Mn(AlS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.157
_cell_length_b   7.157
_cell_length_c   7.157
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   259.202
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.250  0.250  0.250  1.0
  Mn  Mn1  1  1.000  1.000  1.000  1.0
  Al  Al2  1  0.125  0.625  0.625  1.0
  Al  Al3  1  0.625  0.125  0.625  1.0
  Al  Al4  1  0.625  0.625  0.125  1.0
  Al  Al5  1  0.625  0.625  0.625  1.0
  S  S6  1  0.842  0.386  0.386  1.0
  S  S7  1  0.386  0.842  0.386  1.0
  S  S8  1  0.386  0.386  0.842  1.0
  S  S9  1  0.386  0.386  0.386  1.0
  S  S10  1  0.408  0.864  0.864  1.0
  S  S11  1  0.864  0.408  0.864  1.0
  S  S12  1  0.864  0.864  0.408  1.0
  S  S13  1  0.864  0.864  0.864  1.0
[/CIF]
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The crystal structure described by MnAl2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Mn(1) is bonded to four equivalent S(1) atoms to form MnS4 tetrahedra that share corners with twelve equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles are 58°. Al(1) is bonded to six equivalent S(1) atoms to form AlS6 octahedra that share corners with six equivalent Mn(1)S4 tetrahedra and edges with six equivalent Al(1)S6 octahedra. S(1) is bonded to one Mn(1) and three equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SMnAl3 trigonal pyramids. is represented by the CIF file [CIF]
data_Mn(AlS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.157
_cell_length_b   7.157
_cell_length_c   7.157
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   259.202
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.250  0.250  0.250  1.0
  Mn  Mn1  1  1.000  1.000  1.000  1.0
  Al  Al2  1  0.125  0.625  0.625  1.0
  Al  Al3  1  0.625  0.125  0.625  1.0
  Al  Al4  1  0.625  0.625  0.125  1.0
  Al  Al5  1  0.625  0.625  0.625  1.0
  S  S6  1  0.842  0.386  0.386  1.0
  S  S7  1  0.386  0.842  0.386  1.0
  S  S8  1  0.386  0.386  0.842  1.0
  S  S9  1  0.386  0.386  0.386  1.0
  S  S10  1  0.408  0.864  0.864  1.0
  S  S11  1  0.864  0.408  0.864  1.0
  S  S12  1  0.864  0.864  0.408  1.0
  S  S13  1  0.864  0.864  0.864  1.0
[/CIF]
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