The crystal structure described by LiBa2Zn2(SO)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent S(2), 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 S(2), 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 to two equivalent S(1), one O(1), and one O(2) atom to form distorted corner-sharing ZnS2O2 tetrahedra. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to one S(2), one O(1), and one O(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Zn(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Ba(1), two equivalent Ba(2), and one Zn(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. is represented by the CIF card [CIF]
data_Ba2LiZn2(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   6.192
_cell_length_c   7.533
_cell_angle_alpha   100.300
_cell_angle_beta   90.110
_cell_angle_gamma   90.222
_symmetry_Int_Tables_number   1
_cell_volume   183.248
_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  0.583  0.269  0.189  1.0
  Ba  Ba1  1  0.583  0.673  0.816  1.0
  Li  Li2  1  0.579  0.119  0.570  1.0
  Zn  Zn3  1  0.086  0.768  0.186  1.0
  Zn  Zn4  1  0.076  0.190  0.831  1.0
  S  S5  1  0.587  0.796  0.350  1.0
  S  S6  1  0.083  0.330  0.557  1.0
  O  O7  1  0.083  0.473  0.016  1.0
  O  O8  1  0.089  0.966  0.994  1.0
[/CIF]
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The crystal structure described by LiBa2Zn2(SO)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent S(2), 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 S(2), 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 to two equivalent S(1), one O(1), and one O(2) atom to form distorted corner-sharing ZnS2O2 tetrahedra. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to one S(2), one O(1), and one O(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Zn(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Ba(1), two equivalent Ba(2), and one Zn(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. is represented by the CIF card [CIF]
data_Ba2LiZn2(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   6.192
_cell_length_c   7.533
_cell_angle_alpha   100.300
_cell_angle_beta   90.110
_cell_angle_gamma   90.222
_symmetry_Int_Tables_number   1
_cell_volume   183.248
_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  0.583  0.269  0.189  1.0
  Ba  Ba1  1  0.583  0.673  0.816  1.0
  Li  Li2  1  0.579  0.119  0.570  1.0
  Zn  Zn3  1  0.086  0.768  0.186  1.0
  Zn  Zn4  1  0.076  0.190  0.831  1.0
  S  S5  1  0.587  0.796  0.350  1.0
  S  S6  1  0.083  0.330  0.557  1.0
  O  O7  1  0.083  0.473  0.016  1.0
  O  O8  1  0.089  0.966  0.994  1.0
[/CIF]
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