The material described by LiBa(BS2)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one S(1), one S(6), and two equivalent S(5) atoms to form corner-sharing LiS4 tetrahedra. Ba(1) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(5), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one S(3), one S(4), and one S(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(4) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), and one B(3) atom. In the second S site, S(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the third S site, S(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the fourth S site, S(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(1), and one B(3) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ba(1), and one B(1) atom. In the sixth S site, S(6) is bonded to one Li(1), two equivalent Ba(1), and one B(2) atom to form distorted corner-sharing SBa2LiB trigonal pyramids. is represented by the CIF file [CIF]
data_BaLi(BS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.859
_cell_length_b   8.859
_cell_length_c   8.430
_cell_angle_alpha   66.250
_cell_angle_beta   66.250
_cell_angle_gamma   60.509
_symmetry_Int_Tables_number   1
_cell_volume   509.490
_cell_formula_units_Z   2
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  0.381  0.137  0.975  1.0
  Ba  Ba1  1  0.137  0.381  0.475  1.0
  Li  Li2  1  0.704  0.499  0.931  1.0
  Li  Li3  1  0.499  0.704  0.431  1.0
  B  B4  1  0.756  0.843  0.547  1.0
  B  B5  1  0.843  0.756  0.047  1.0
  B  B6  1  0.016  0.021  0.449  1.0
  B  B7  1  0.021  0.016  0.949  1.0
  B  B8  1  0.614  0.245  0.523  1.0
  B  B9  1  0.245  0.614  0.023  1.0
  S  S10  1  0.437  0.421  0.080  1.0
  S  S11  1  0.838  0.245  0.440  1.0
  S  S12  1  0.813  0.987  0.006  1.0
  S  S13  1  0.055  0.561  0.061  1.0
  S  S14  1  0.721  0.648  0.585  1.0
  S  S15  1  0.421  0.437  0.580  1.0
  S  S16  1  0.561  0.055  0.561  1.0
  S  S17  1  0.987  0.813  0.506  1.0
  S  S18  1  0.237  0.007  0.405  1.0
  S  S19  1  0.007  0.237  0.905  1.0
  S  S20  1  0.648  0.721  0.085  1.0
  S  S21  1  0.245  0.838  0.940  1.0
[/CIF]
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The material described by LiBa(BS2)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one S(1), one S(6), and two equivalent S(5) atoms to form corner-sharing LiS4 tetrahedra. Ba(1) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(5), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one S(3), one S(4), and one S(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(4) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), and one B(3) atom. In the second S site, S(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the third S site, S(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the fourth S site, S(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(1), and one B(3) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ba(1), and one B(1) atom. In the sixth S site, S(6) is bonded to one Li(1), two equivalent Ba(1), and one B(2) atom to form distorted corner-sharing SBa2LiB trigonal pyramids. is represented by the CIF file [CIF]
data_BaLi(BS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.859
_cell_length_b   8.859
_cell_length_c   8.430
_cell_angle_alpha   66.250
_cell_angle_beta   66.250
_cell_angle_gamma   60.509
_symmetry_Int_Tables_number   1
_cell_volume   509.490
_cell_formula_units_Z   2
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  0.381  0.137  0.975  1.0
  Ba  Ba1  1  0.137  0.381  0.475  1.0
  Li  Li2  1  0.704  0.499  0.931  1.0
  Li  Li3  1  0.499  0.704  0.431  1.0
  B  B4  1  0.756  0.843  0.547  1.0
  B  B5  1  0.843  0.756  0.047  1.0
  B  B6  1  0.016  0.021  0.449  1.0
  B  B7  1  0.021  0.016  0.949  1.0
  B  B8  1  0.614  0.245  0.523  1.0
  B  B9  1  0.245  0.614  0.023  1.0
  S  S10  1  0.437  0.421  0.080  1.0
  S  S11  1  0.838  0.245  0.440  1.0
  S  S12  1  0.813  0.987  0.006  1.0
  S  S13  1  0.055  0.561  0.061  1.0
  S  S14  1  0.721  0.648  0.585  1.0
  S  S15  1  0.421  0.437  0.580  1.0
  S  S16  1  0.561  0.055  0.561  1.0
  S  S17  1  0.987  0.813  0.506  1.0
  S  S18  1  0.237  0.007  0.405  1.0
  S  S19  1  0.007  0.237  0.905  1.0
  S  S20  1  0.648  0.721  0.085  1.0
  S  S21  1  0.245  0.838  0.940  1.0
[/CIF]
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