The material described by Mg2Ti3CrS8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two S(3,3) and four S(2,2) atoms to form TiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Cr(1)S6 octahedra; and edges with four equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) is bonded to two S(1,1); two S(2,2); and two S(3,3) atoms to form TiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ti(1)S6 octahedra; edges with two equivalent Ti(2)S6 octahedra; and edges with two equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two S(1,1) and four S(2,2) atoms to form CrS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ti(1)S6 octahedra; and edges with four equivalent Ti(2)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the fourth S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the fifth S site, S(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the sixth S site, S(1) is bonded to one Mg(1), two equivalent Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2Ti3CrS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.247
_cell_length_b   7.387
_cell_length_c   7.245
_cell_angle_alpha   60.538
_cell_angle_beta   59.970
_cell_angle_gamma   60.554
_symmetry_Int_Tables_number   1
_cell_volume   276.457
_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  0.874  0.877  0.875  1.0
  Mg  Mg1  1  0.126  0.123  0.125  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  1.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.737  0.743  0.737  1.0
  S  S7  1  0.263  0.257  0.716  1.0
  S  S8  1  0.259  0.723  0.259  1.0
  S  S9  1  0.716  0.257  0.263  1.0
  S  S10  1  0.741  0.277  0.741  1.0
  S  S11  1  0.284  0.743  0.737  1.0
  S  S12  1  0.264  0.257  0.263  1.0
  S  S13  1  0.737  0.743  0.284  1.0
[/CIF]
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The material described by Mg2Ti3CrS8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two S(3,3) and four S(2,2) atoms to form TiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Cr(1)S6 octahedra; and edges with four equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) is bonded to two S(1,1); two S(2,2); and two S(3,3) atoms to form TiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ti(1)S6 octahedra; edges with two equivalent Ti(2)S6 octahedra; and edges with two equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two S(1,1) and four S(2,2) atoms to form CrS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ti(1)S6 octahedra; and edges with four equivalent Ti(2)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the fourth S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the fifth S site, S(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the sixth S site, S(1) is bonded to one Mg(1), two equivalent Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2Ti3CrS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.247
_cell_length_b   7.387
_cell_length_c   7.245
_cell_angle_alpha   60.538
_cell_angle_beta   59.970
_cell_angle_gamma   60.554
_symmetry_Int_Tables_number   1
_cell_volume   276.457
_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  0.874  0.877  0.875  1.0
  Mg  Mg1  1  0.126  0.123  0.125  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  1.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.737  0.743  0.737  1.0
  S  S7  1  0.263  0.257  0.716  1.0
  S  S8  1  0.259  0.723  0.259  1.0
  S  S9  1  0.716  0.257  0.263  1.0
  S  S10  1  0.741  0.277  0.741  1.0
  S  S11  1  0.284  0.743  0.737  1.0
  S  S12  1  0.264  0.257  0.263  1.0
  S  S13  1  0.737  0.743  0.284  1.0
[/CIF]
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