The material structure described by Y(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Y(1) is bonded to four equivalent S(1) atoms to form YS4 tetrahedra that share corners with twelve equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Y(1)S4 tetrahedra and edges with six equivalent Mn(1)S6 octahedra. S(1) is bonded to one Y(1) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing SYMn3 tetrahedra. is represented by the CIF card [CIF]
data_Y(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.651
_cell_length_b   7.651
_cell_length_c   7.651
_cell_angle_alpha   121.646
_cell_angle_beta   121.646
_cell_angle_gamma   87.172
_symmetry_Int_Tables_number   1
_cell_volume   308.465
_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
  Y  Y0  1  0.500  0.500  0.000  1.0
  Y  Y1  1  0.250  0.750  0.500  1.0
  Mn  Mn2  1  0.375  0.125  0.250  1.0
  Mn  Mn3  1  0.875  0.125  0.250  1.0
  Mn  Mn4  1  0.875  0.625  0.750  1.0
  Mn  Mn5  1  0.875  0.125  0.750  1.0
  S  S6  1  0.670  0.894  0.776  1.0
  S  S7  1  0.106  0.881  0.776  1.0
  S  S8  1  0.106  0.330  0.224  1.0
  S  S9  1  0.080  0.356  0.724  1.0
  S  S10  1  0.631  0.356  0.276  1.0
  S  S11  1  0.644  0.369  0.724  1.0
  S  S12  1  0.119  0.894  0.224  1.0
  S  S13  1  0.644  0.920  0.276  1.0
[/CIF]
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The material structure described by Y(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Y(1) is bonded to four equivalent S(1) atoms to form YS4 tetrahedra that share corners with twelve equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Y(1)S4 tetrahedra and edges with six equivalent Mn(1)S6 octahedra. S(1) is bonded to one Y(1) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing SYMn3 tetrahedra. is represented by the CIF card [CIF]
data_Y(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.651
_cell_length_b   7.651
_cell_length_c   7.651
_cell_angle_alpha   121.646
_cell_angle_beta   121.646
_cell_angle_gamma   87.172
_symmetry_Int_Tables_number   1
_cell_volume   308.465
_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
  Y  Y0  1  0.500  0.500  0.000  1.0
  Y  Y1  1  0.250  0.750  0.500  1.0
  Mn  Mn2  1  0.375  0.125  0.250  1.0
  Mn  Mn3  1  0.875  0.125  0.250  1.0
  Mn  Mn4  1  0.875  0.625  0.750  1.0
  Mn  Mn5  1  0.875  0.125  0.750  1.0
  S  S6  1  0.670  0.894  0.776  1.0
  S  S7  1  0.106  0.881  0.776  1.0
  S  S8  1  0.106  0.330  0.224  1.0
  S  S9  1  0.080  0.356  0.724  1.0
  S  S10  1  0.631  0.356  0.276  1.0
  S  S11  1  0.644  0.369  0.724  1.0
  S  S12  1  0.119  0.894  0.224  1.0
  S  S13  1  0.644  0.920  0.276  1.0
[/CIF]
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