The material structure described by MgCu2(SO5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(7), one O(8), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(7), and one O(8) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O5 trigonal bipyramids. In the second S site, S(2) is bonded to one O(10), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Cu(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mg(1), one Cu(2), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(2), and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mg(1) and one S(1) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one S(2) atom. is represented by the CIF card [CIF]
data_MgCu2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.658
_cell_length_b   5.550
_cell_length_c   8.636
_cell_angle_alpha   118.612
_cell_angle_beta   120.836
_cell_angle_gamma   89.797
_symmetry_Int_Tables_number   1
_cell_volume   193.583
_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  0.171  0.525  0.714  1.0
  Cu  Cu1  1  0.014  0.012  0.016  1.0
  Cu  Cu2  1  0.525  0.504  0.503  1.0
  S  S3  1  0.444  0.083  0.766  1.0
  S  S4  1  0.551  0.905  0.242  1.0
  O  O5  1  0.882  0.665  0.763  1.0
  O  O6  1  0.166  0.359  0.261  1.0
  O  O7  1  0.352  0.179  0.908  1.0
  O  O8  1  0.547  0.789  0.047  1.0
  O  O9  1  0.766  0.176  0.872  1.0
  O  O10  1  0.240  0.862  0.176  1.0
  O  O11  1  0.344  0.746  0.637  1.0
  O  O12  1  0.705  0.240  0.389  1.0
  O  O13  1  0.317  0.183  0.618  1.0
  O  O14  1  0.690  0.783  0.368  1.0
[/CIF]
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The material structure described by MgCu2(SO5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(7), one O(8), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(7), and one O(8) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O5 trigonal bipyramids. In the second S site, S(2) is bonded to one O(10), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Cu(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mg(1), one Cu(2), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(2), and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mg(1) and one S(1) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one S(2) atom. is represented by the CIF card [CIF]
data_MgCu2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.658
_cell_length_b   5.550
_cell_length_c   8.636
_cell_angle_alpha   118.612
_cell_angle_beta   120.836
_cell_angle_gamma   89.797
_symmetry_Int_Tables_number   1
_cell_volume   193.583
_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  0.171  0.525  0.714  1.0
  Cu  Cu1  1  0.014  0.012  0.016  1.0
  Cu  Cu2  1  0.525  0.504  0.503  1.0
  S  S3  1  0.444  0.083  0.766  1.0
  S  S4  1  0.551  0.905  0.242  1.0
  O  O5  1  0.882  0.665  0.763  1.0
  O  O6  1  0.166  0.359  0.261  1.0
  O  O7  1  0.352  0.179  0.908  1.0
  O  O8  1  0.547  0.789  0.047  1.0
  O  O9  1  0.766  0.176  0.872  1.0
  O  O10  1  0.240  0.862  0.176  1.0
  O  O11  1  0.344  0.746  0.637  1.0
  O  O12  1  0.705  0.240  0.389  1.0
  O  O13  1  0.317  0.183  0.618  1.0
  O  O14  1  0.690  0.783  0.368  1.0
[/CIF]
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