The compound described by MgTi4(CuS4)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one Cu(2), one S(3), one S(6), and two equivalent S(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form TiS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra and edges with two equivalent Ti(1)S6 octahedra. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(4) atoms. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one S(5), two equivalent S(2), and two equivalent S(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(5), and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Mg(1), one S(3), one S(6), and two equivalent S(2) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Cu(1) atom. In the second S site, S(2) is bonded to one Ti(1), one Ti(2), one Ti(3), and one Cu(2) atom to form a mixture of corner and edge-sharing STi3Cu tetrahedra. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), one Ti(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ti(3), two equivalent Ti(1), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_MgTi4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.154
_cell_length_b   7.387
_cell_length_c   7.387
_cell_angle_alpha   57.722
_cell_angle_beta   61.075
_cell_angle_gamma   61.074
_symmetry_Int_Tables_number   1
_cell_volume   275.117
_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  0.909  0.340  0.340  1.0
  Ti  Ti1  1  0.510  0.968  0.512  1.0
  Ti  Ti2  1  0.979  0.542  0.542  1.0
  Ti  Ti3  1  0.510  0.511  0.968  1.0
  Ti  Ti4  1  0.438  0.542  0.542  1.0
  Cu  Cu5  1  0.855  0.895  0.896  1.0
  Cu  Cu6  1  0.155  0.094  0.094  1.0
  S  S7  1  0.744  0.759  0.759  1.0
  S  S8  1  0.268  0.248  0.717  1.0
  S  S9  1  0.268  0.717  0.248  1.0
  S  S10  1  0.745  0.227  0.227  1.0
  S  S11  1  0.739  0.282  0.740  1.0
  S  S12  1  0.237  0.759  0.759  1.0
  S  S13  1  0.300  0.227  0.227  1.0
  S  S14  1  0.739  0.740  0.282  1.0
[/CIF]
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The compound described by MgTi4(CuS4)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one Cu(2), one S(3), one S(6), and two equivalent S(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form TiS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra and edges with two equivalent Ti(1)S6 octahedra. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(4) atoms. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one S(5), two equivalent S(2), and two equivalent S(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(5), and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Mg(1), one S(3), one S(6), and two equivalent S(2) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Cu(1) atom. In the second S site, S(2) is bonded to one Ti(1), one Ti(2), one Ti(3), and one Cu(2) atom to form a mixture of corner and edge-sharing STi3Cu tetrahedra. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), one Ti(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ti(3), two equivalent Ti(1), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_MgTi4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.154
_cell_length_b   7.387
_cell_length_c   7.387
_cell_angle_alpha   57.722
_cell_angle_beta   61.075
_cell_angle_gamma   61.074
_symmetry_Int_Tables_number   1
_cell_volume   275.117
_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  0.909  0.340  0.340  1.0
  Ti  Ti1  1  0.510  0.968  0.512  1.0
  Ti  Ti2  1  0.979  0.542  0.542  1.0
  Ti  Ti3  1  0.510  0.511  0.968  1.0
  Ti  Ti4  1  0.438  0.542  0.542  1.0
  Cu  Cu5  1  0.855  0.895  0.896  1.0
  Cu  Cu6  1  0.155  0.094  0.094  1.0
  S  S7  1  0.744  0.759  0.759  1.0
  S  S8  1  0.268  0.248  0.717  1.0
  S  S9  1  0.268  0.717  0.248  1.0
  S  S10  1  0.745  0.227  0.227  1.0
  S  S11  1  0.739  0.282  0.740  1.0
  S  S12  1  0.237  0.759  0.759  1.0
  S  S13  1  0.300  0.227  0.227  1.0
  S  S14  1  0.739  0.740  0.282  1.0
[/CIF]
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