The compound described by Ba2MgYCu3S7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(3), two equivalent S(4), and four equivalent S(2) atoms. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), four equivalent S(1), and four equivalent S(4) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent S(1) and four equivalent S(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent S(2) and two equivalent S(3) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Mg(1), one S(2), two equivalent S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third S site, S(3) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth S site, S(4) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), two equivalent Y(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba2YMgCu3S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.378
_cell_length_b   4.938
_cell_length_c   14.105
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.971
_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
  Ba  Ba0  1  0.500  0.500  0.827  1.0
  Ba  Ba1  1  0.500  0.500  0.173  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.683  1.0
  Cu  Cu6  1  0.000  0.000  0.317  1.0
  S  S7  1  0.500  0.000  0.617  1.0
  S  S8  1  0.500  0.000  0.383  1.0
  S  S9  1  0.000  0.000  0.842  1.0
  S  S10  1  0.000  0.000  0.158  1.0
  S  S11  1  0.000  0.500  0.000  1.0
  S  S12  1  0.000  0.500  0.621  1.0
  S  S13  1  0.000  0.500  0.379  1.0
[/CIF]
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The compound described by Ba2MgYCu3S7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(3), two equivalent S(4), and four equivalent S(2) atoms. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), four equivalent S(1), and four equivalent S(4) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent S(1) and four equivalent S(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent S(2) and two equivalent S(3) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Mg(1), one S(2), two equivalent S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third S site, S(3) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth S site, S(4) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), two equivalent Y(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba2YMgCu3S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.378
_cell_length_b   4.938
_cell_length_c   14.105
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.971
_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
  Ba  Ba0  1  0.500  0.500  0.827  1.0
  Ba  Ba1  1  0.500  0.500  0.173  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.683  1.0
  Cu  Cu6  1  0.000  0.000  0.317  1.0
  S  S7  1  0.500  0.000  0.617  1.0
  S  S8  1  0.500  0.000  0.383  1.0
  S  S9  1  0.000  0.000  0.842  1.0
  S  S10  1  0.000  0.000  0.158  1.0
  S  S11  1  0.000  0.500  0.000  1.0
  S  S12  1  0.000  0.500  0.621  1.0
  S  S13  1  0.000  0.500  0.379  1.0
[/CIF]
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