The compound described by MgTi4(CuS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), two equivalent S(1), and two equivalent S(4) atoms to form distorted MgTi4S4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)Ti4S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), two equivalent Ti(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ti(2), two equivalent Ti(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ti(1), two equivalent Ti(2), 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(2), two equivalent Ti(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.394
_cell_length_b   7.396
_cell_length_c   7.395
_cell_angle_alpha   59.998
_cell_angle_beta   60.005
_cell_angle_gamma   59.989
_symmetry_Int_Tables_number   1
_cell_volume   285.937
_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  0.624  0.626  0.624  1.0
  Ti  Ti1  1  0.478  0.067  0.478  1.0
  Ti  Ti2  1  0.065  0.478  0.478  1.0
  Ti  Ti3  1  0.478  0.478  0.065  1.0
  Ti  Ti4  1  0.478  0.477  0.478  1.0
  Cu  Cu5  1  0.874  0.876  0.874  1.0
  Cu  Cu6  1  0.125  0.125  0.125  1.0
  S  S7  1  0.749  0.748  0.748  1.0
  S  S8  1  0.251  0.252  0.745  1.0
  S  S9  1  0.252  0.744  0.252  1.0
  S  S10  1  0.745  0.252  0.251  1.0
  S  S11  1  0.748  0.255  0.748  1.0
  S  S12  1  0.253  0.749  0.749  1.0
  S  S13  1  0.252  0.252  0.252  1.0
  S  S14  1  0.749  0.749  0.253  1.0
[/CIF]
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The compound described by MgTi4(CuS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), two equivalent S(1), and two equivalent S(4) atoms to form distorted MgTi4S4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)Ti4S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), two equivalent Ti(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ti(2), two equivalent Ti(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ti(1), two equivalent Ti(2), 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(2), two equivalent Ti(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.394
_cell_length_b   7.396
_cell_length_c   7.395
_cell_angle_alpha   59.998
_cell_angle_beta   60.005
_cell_angle_gamma   59.989
_symmetry_Int_Tables_number   1
_cell_volume   285.937
_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  0.624  0.626  0.624  1.0
  Ti  Ti1  1  0.478  0.067  0.478  1.0
  Ti  Ti2  1  0.065  0.478  0.478  1.0
  Ti  Ti3  1  0.478  0.478  0.065  1.0
  Ti  Ti4  1  0.478  0.477  0.478  1.0
  Cu  Cu5  1  0.874  0.876  0.874  1.0
  Cu  Cu6  1  0.125  0.125  0.125  1.0
  S  S7  1  0.749  0.748  0.748  1.0
  S  S8  1  0.251  0.252  0.745  1.0
  S  S9  1  0.252  0.744  0.252  1.0
  S  S10  1  0.745  0.252  0.251  1.0
  S  S11  1  0.748  0.255  0.748  1.0
  S  S12  1  0.253  0.749  0.749  1.0
  S  S13  1  0.252  0.252  0.252  1.0
  S  S14  1  0.749  0.749  0.253  1.0
[/CIF]
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