The structure described by Mg2Dy3TiS8 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 Ti(1)S6 octahedra and corners with nine equivalent Dy(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. Dy(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form DyS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Dy(1)S6 octahedra. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Dy(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 Dy(1), and one Ti(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 Dy(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Dy3Mg2TiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.820
_cell_length_b   7.710
_cell_length_c   7.819
_cell_angle_alpha   59.532
_cell_angle_beta   60.024
_cell_angle_gamma   59.517
_symmetry_Int_Tables_number   1
_cell_volume   330.993
_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
  Dy  Dy0  1  0.500  0.500  0.500  1.0
  Dy  Dy1  1  0.500  0.500  1.000  1.0
  Dy  Dy2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.874  0.876  1.0
  Mg  Mg4  1  0.125  0.126  0.124  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.733  0.766  0.733  1.0
  S  S7  1  0.267  0.234  0.732  1.0
  S  S8  1  0.254  0.737  0.254  1.0
  S  S9  1  0.732  0.234  0.267  1.0
  S  S10  1  0.746  0.263  0.746  1.0
  S  S11  1  0.268  0.766  0.733  1.0
  S  S12  1  0.267  0.234  0.267  1.0
  S  S13  1  0.733  0.766  0.268  1.0
[/CIF]
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The structure described by Mg2Dy3TiS8 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 Ti(1)S6 octahedra and corners with nine equivalent Dy(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. Dy(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form DyS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Dy(1)S6 octahedra. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Dy(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 Dy(1), and one Ti(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 Dy(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Dy3Mg2TiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.820
_cell_length_b   7.710
_cell_length_c   7.819
_cell_angle_alpha   59.532
_cell_angle_beta   60.024
_cell_angle_gamma   59.517
_symmetry_Int_Tables_number   1
_cell_volume   330.993
_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
  Dy  Dy0  1  0.500  0.500  0.500  1.0
  Dy  Dy1  1  0.500  0.500  1.000  1.0
  Dy  Dy2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.874  0.876  1.0
  Mg  Mg4  1  0.125  0.126  0.124  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.733  0.766  0.733  1.0
  S  S7  1  0.267  0.234  0.732  1.0
  S  S8  1  0.254  0.737  0.254  1.0
  S  S9  1  0.732  0.234  0.267  1.0
  S  S10  1  0.746  0.263  0.746  1.0
  S  S11  1  0.268  0.766  0.733  1.0
  S  S12  1  0.267  0.234  0.267  1.0
  S  S13  1  0.733  0.766  0.268  1.0
[/CIF]
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