The material described by LiBa2Zn2(SO)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 1-coordinate geometry to one S(2), two equivalent S(1), and one O(1) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 1-coordinate geometry to two equivalent S(1) and one O(2) atom. In the second Zn site, Zn(2) is bonded to two equivalent S(2), one O(1), and one O(2) atom to form distorted corner-sharing ZnS2O2 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Zn(1) atoms. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Zn(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1), two equivalent Ba(1), two equivalent Ba(2), and one Zn(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom. is represented by the CIF file [CIF]
data_Ba2LiZn2(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.323
_cell_length_b   6.847
_cell_length_c   6.435
_cell_angle_alpha   86.398
_cell_angle_beta   109.566
_cell_angle_gamma   89.281
_symmetry_Int_Tables_number   1
_cell_volume   179.024
_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  0.586  0.218  0.180  1.0
  Ba  Ba1  1  0.429  0.737  0.821  1.0
  Li  Li2  1  0.144  0.507  0.306  1.0
  Zn  Zn3  1  0.137  0.863  0.270  1.0
  Zn  Zn4  1  0.889  0.241  0.783  1.0
  S  S5  1  0.687  0.717  0.374  1.0
  S  S6  1  0.297  0.242  0.600  1.0
  O  O7  1  0.993  0.432  0.013  1.0
  O  O8  1  0.987  0.980  0.967  1.0
[/CIF]
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The material described by LiBa2Zn2(SO)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 1-coordinate geometry to one S(2), two equivalent S(1), and one O(1) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 1-coordinate geometry to two equivalent S(1) and one O(2) atom. In the second Zn site, Zn(2) is bonded to two equivalent S(2), one O(1), and one O(2) atom to form distorted corner-sharing ZnS2O2 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Zn(1) atoms. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Zn(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1), two equivalent Ba(1), two equivalent Ba(2), and one Zn(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom. is represented by the CIF file [CIF]
data_Ba2LiZn2(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.323
_cell_length_b   6.847
_cell_length_c   6.435
_cell_angle_alpha   86.398
_cell_angle_beta   109.566
_cell_angle_gamma   89.281
_symmetry_Int_Tables_number   1
_cell_volume   179.024
_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  0.586  0.218  0.180  1.0
  Ba  Ba1  1  0.429  0.737  0.821  1.0
  Li  Li2  1  0.144  0.507  0.306  1.0
  Zn  Zn3  1  0.137  0.863  0.270  1.0
  Zn  Zn4  1  0.889  0.241  0.783  1.0
  S  S5  1  0.687  0.717  0.374  1.0
  S  S6  1  0.297  0.242  0.600  1.0
  O  O7  1  0.993  0.432  0.013  1.0
  O  O8  1  0.987  0.980  0.967  1.0
[/CIF]
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