The material structure described by Mg2TiCo3S8 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 Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. 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 Co(1)S6 octahedra. Co(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), and two equivalent Co(1) atoms to form distorted SMgTiCo2 trigonal pyramids that share corners with three equivalent S(2)MgCo3 tetrahedra, corners with nine equivalent S(1)MgTiCo2 trigonal pyramids,  an edgeedge with one S(2)MgCo3 tetrahedra, and edges with two equivalent S(1)MgTiCo2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Co(1) atoms to form SMgCo3 tetrahedra that share corners with three equivalent S(2)MgCo3 tetrahedra, corners with nine equivalent S(1)MgTiCo2 trigonal pyramids, and edges with three equivalent S(1)MgTiCo2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2TiCo3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.083
_cell_length_b   7.000
_cell_length_c   7.082
_cell_angle_alpha   59.600
_cell_angle_beta   59.993
_cell_angle_gamma   59.606
_symmetry_Int_Tables_number   1
_cell_volume   246.790
_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
  Mg  Mg0  1  0.875  0.874  0.875  1.0
  Mg  Mg1  1  0.125  0.126  0.125  1.0
  Ti  Ti2  1  0.500  1.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  Co  Co4  1  0.500  0.500  1.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.744  0.717  0.744  1.0
  S  S7  1  0.256  0.283  0.705  1.0
  S  S8  1  0.269  0.693  0.269  1.0
  S  S9  1  0.705  0.283  0.256  1.0
  S  S10  1  0.731  0.307  0.731  1.0
  S  S11  1  0.295  0.717  0.744  1.0
  S  S12  1  0.256  0.283  0.256  1.0
  S  S13  1  0.744  0.717  0.295  1.0
[/CIF]
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The material structure described by Mg2TiCo3S8 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 Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. 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 Co(1)S6 octahedra. Co(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), and two equivalent Co(1) atoms to form distorted SMgTiCo2 trigonal pyramids that share corners with three equivalent S(2)MgCo3 tetrahedra, corners with nine equivalent S(1)MgTiCo2 trigonal pyramids,  an edgeedge with one S(2)MgCo3 tetrahedra, and edges with two equivalent S(1)MgTiCo2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Co(1) atoms to form SMgCo3 tetrahedra that share corners with three equivalent S(2)MgCo3 tetrahedra, corners with nine equivalent S(1)MgTiCo2 trigonal pyramids, and edges with three equivalent S(1)MgTiCo2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2TiCo3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.083
_cell_length_b   7.000
_cell_length_c   7.082
_cell_angle_alpha   59.600
_cell_angle_beta   59.993
_cell_angle_gamma   59.606
_symmetry_Int_Tables_number   1
_cell_volume   246.790
_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
  Mg  Mg0  1  0.875  0.874  0.875  1.0
  Mg  Mg1  1  0.125  0.126  0.125  1.0
  Ti  Ti2  1  0.500  1.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  Co  Co4  1  0.500  0.500  1.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.744  0.717  0.744  1.0
  S  S7  1  0.256  0.283  0.705  1.0
  S  S8  1  0.269  0.693  0.269  1.0
  S  S9  1  0.705  0.283  0.256  1.0
  S  S10  1  0.731  0.307  0.731  1.0
  S  S11  1  0.295  0.717  0.744  1.0
  S  S12  1  0.256  0.283  0.256  1.0
  S  S13  1  0.744  0.717  0.295  1.0
[/CIF]
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