The material structure described by Li2S crystallizes in the trigonal R3m space group. There are twenty-two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to one Li(3), three equivalent Li(4), three equivalent S(2), and three equivalent S(3) atoms. In the third Li site, Li(3) is bonded to one Li(2), one S(1), and three equivalent S(2) atoms to form distorted LiLiS4 tetrahedra that share  a cornercorner with one Li(20)S4 tetrahedra, corners with three equivalent Li(22)S4 tetrahedra, and corners with six equivalent Li(3)LiS4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to three equivalent Li(2), one S(2), and three equivalent S(3) atoms. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to three equivalent S(3) atoms. In the sixth Li site, Li(6) is bonded to one S(4) and three equivalent S(5) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the seventh Li site, Li(7) is bonded to one S(3) and three equivalent S(5) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the eighth Li site, Li(8) is bonded to one S(6) and three equivalent S(4) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the ninth Li site, Li(9) is bonded to one S(9) and three equivalent S(6) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the tenth Li site, Li(10) is bonded to one S(5) and three equivalent S(4) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the eleventh Li site, Li(11) is bonded to one S(4) and three equivalent S(6) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the twelfth Li site, Li(12) is bonded to one S(7) and three equivalent S(9) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the thirteenth Li site, Li(13) is bonded to one S(6) and three equivalent S(9) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the fourteenth Li site, Li(14) is bonded to one S(8) and three equivalent S(7) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the fifteenth Li site, Li(15) is bonded to one S(9) and three equivalent S(7) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the sixteenth Li site, Li(16) is bonded to one S(10) and three equivalent S(8) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the seventeenth Li site, Li(17) is bonded to one S(7) and three equivalent S(8) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the eighteenth Li site, Li(18) is bonded to one S(11) and three equivalent S(10) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the nineteenth Li site, Li(19) is bonded to one S(8) and three equivalent S(10) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the twentieth Li site, Li(20) is bonded to one S(1) and three equivalent S(11) atoms to form LiS4 tetrahedra that share  a cornercorner with one Li(3)LiS4 tetrahedra, corners with three equivalent Li(18)S4 tetrahedra, corners with three equivalent Li(21)S4 tetrahedra, corners with six equivalent Li(20)S4 tetrahedra, edges with three equivalent Li(21)S4 tetrahedra, and edges with three equivalent Li(22)S4 tetrahedra. In the twenty-first Li site, Li(21) is bonded to one S(10) and three equivalent S(11) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the twenty-second Li site, Li(22) is bonded to one S(11) and three equivalent S(1) atoms to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(18)S4 tetrahedra, corners with three equivalent Li(3)LiS4 tetrahedra, corners with three equivalent Li(21)S4 tetrahedra, corners with six equivalent Li(22)S4 tetrahedra, and edges with three equivalent Li(20)S4 tetrahedra. There are eleven inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to one Li(20), one Li(3), three equivalent Li(1), and three equivalent Li(22) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Li(4), three equivalent Li(2), and three equivalent Li(3) atoms. In the third S site, S(3) is bonded in a 7-coordinate geometry to one Li(7), three equivalent Li(2), three equivalent Li(4), and three equivalent Li(5) atoms. In the fourth S site, S(4) is bonded in a body-centered cubic geometry to one Li(11), one Li(6), three equivalent Li(10), and three equivalent Li(8) atoms. In the fifth S site, S(5) is bonded in a 7-coordinate geometry to one Li(10), three equivalent Li(6), and three equivalent Li(7) atoms. In the sixth S site, S(6) is bonded in a body-centered cubic geometry to one Li(13), one Li(8), three equivalent Li(11), and three equivalent Li(9) atoms. In the seventh S site, S(7) is bonded in a body-centered cubic geometry to one Li(12), one Li(17), three equivalent Li(14), and three equivalent Li(15) atoms. In the eighth S site, S(8) is bonded in a body-centered cubic geometry to one Li(14), one Li(19), three equivalent Li(16), and three equivalent Li(17) atoms. In the ninth S site, S(9) is bonded in a body-centered cubic geometry to one Li(15), one Li(9), three equivalent Li(12), and three equivalent Li(13) atoms. In the tenth S site, S(10) is bonded in a body-centered cubic geometry to one Li(16), one Li(21), three equivalent Li(18), and three equivalent Li(19) atoms. In the eleventh S site, S(11) is bonded in a body-centered cubic geometry to one Li(18), one Li(22), three equivalent Li(20), and three equivalent Li(21) atoms. is represented by the CIF card [CIF]
data_Li2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.996
_cell_length_b   3.996
_cell_length_c   44.663
_cell_angle_alpha   60.518
_cell_angle_beta   60.518
_cell_angle_gamma   59.995
_symmetry_Int_Tables_number   1
_cell_volume   508.284
_cell_formula_units_Z   11
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
  Li  Li0  1  0.526  0.526  0.038  1.0
  Li  Li1  1  0.522  0.522  0.130  1.0
  Li  Li2  1  0.752  0.752  0.068  1.0
  Li  Li3  1  0.755  0.755  0.158  1.0
  Li  Li4  1  0.533  0.533  0.218  1.0
  Li  Li5  1  0.238  0.238  0.299  1.0
  Li  Li6  1  0.742  0.742  0.252  1.0
  Li  Li7  1  0.246  0.246  0.387  1.0
  Li  Li8  1  0.248  0.248  0.478  1.0
  Li  Li9  1  0.747  0.747  0.342  1.0
  Li  Li10  1  0.748  0.748  0.432  1.0
  Li  Li11  1  0.248  0.248  0.569  1.0
  Li  Li12  1  0.750  0.750  0.523  1.0
  Li  Li13  1  0.249  0.249  0.659  1.0
  Li  Li14  1  0.750  0.750  0.614  1.0
  Li  Li15  1  0.248  0.248  0.750  1.0
  Li  Li16  1  0.750  0.750  0.705  1.0
  Li  Li17  1  0.248  0.248  0.842  1.0
  Li  Li18  1  0.750  0.750  0.796  1.0
  Li  Li19  1  0.239  0.239  0.935  1.0
  Li  Li20  1  0.748  0.748  0.887  1.0
  Li  Li21  1  0.755  0.755  0.976  1.0
  S  S22  1  0.987  0.987  0.004  1.0
  S  S23  1  0.987  0.987  0.095  1.0
  S  S24  1  0.986  0.986  0.186  1.0
  S  S25  1  0.997  0.997  0.364  1.0
  S  S26  1  0.996  0.996  0.274  1.0
  S  S27  1  0.001  0.001  0.454  1.0
  S  S28  1  0.002  0.002  0.636  1.0
  S  S29  1  0.002  0.002  0.727  1.0
  S  S30  1  0.002  0.002  0.545  1.0
  S  S31  1  0.001  0.001  0.818  1.0
  S  S32  1  0.999  0.999  0.909  1.0
[/CIF]
.
The material structure described by Li2S crystallizes in the trigonal R3m space group. There are twenty-two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to one Li(3), three equivalent Li(4), three equivalent S(2), and three equivalent S(3) atoms. In the third Li site, Li(3) is bonded to one Li(2), one S(1), and three equivalent S(2) atoms to form distorted LiLiS4 tetrahedra that share  a cornercorner with one Li(20)S4 tetrahedra, corners with three equivalent Li(22)S4 tetrahedra, and corners with six equivalent Li(3)LiS4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to three equivalent Li(2), one S(2), and three equivalent S(3) atoms. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to three equivalent S(3) atoms. In the sixth Li site, Li(6) is bonded to one S(4) and three equivalent S(5) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the seventh Li site, Li(7) is bonded to one S(3) and three equivalent S(5) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the eighth Li site, Li(8) is bonded to one S(6) and three equivalent S(4) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the ninth Li site, Li(9) is bonded to one S(9) and three equivalent S(6) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the tenth Li site, Li(10) is bonded to one S(5) and three equivalent S(4) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the eleventh Li site, Li(11) is bonded to one S(4) and three equivalent S(6) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the twelfth Li site, Li(12) is bonded to one S(7) and three equivalent S(9) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the thirteenth Li site, Li(13) is bonded to one S(6) and three equivalent S(9) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the fourteenth Li site, Li(14) is bonded to one S(8) and three equivalent S(7) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the fifteenth Li site, Li(15) is bonded to one S(9) and three equivalent S(7) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the sixteenth Li site, Li(16) is bonded to one S(10) and three equivalent S(8) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the seventeenth Li site, Li(17) is bonded to one S(7) and three equivalent S(8) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the eighteenth Li site, Li(18) is bonded to one S(11) and three equivalent S(10) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the nineteenth Li site, Li(19) is bonded to one S(8) and three equivalent S(10) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the twentieth Li site, Li(20) is bonded to one S(1) and three equivalent S(11) atoms to form LiS4 tetrahedra that share  a cornercorner with one Li(3)LiS4 tetrahedra, corners with three equivalent Li(18)S4 tetrahedra, corners with three equivalent Li(21)S4 tetrahedra, corners with six equivalent Li(20)S4 tetrahedra, edges with three equivalent Li(21)S4 tetrahedra, and edges with three equivalent Li(22)S4 tetrahedra. In the twenty-first Li site, Li(21) is bonded to one S(10) and three equivalent S(11) atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. In the twenty-second Li site, Li(22) is bonded to one S(11) and three equivalent S(1) atoms to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(18)S4 tetrahedra, corners with three equivalent Li(3)LiS4 tetrahedra, corners with three equivalent Li(21)S4 tetrahedra, corners with six equivalent Li(22)S4 tetrahedra, and edges with three equivalent Li(20)S4 tetrahedra. There are eleven inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to one Li(20), one Li(3), three equivalent Li(1), and three equivalent Li(22) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Li(4), three equivalent Li(2), and three equivalent Li(3) atoms. In the third S site, S(3) is bonded in a 7-coordinate geometry to one Li(7), three equivalent Li(2), three equivalent Li(4), and three equivalent Li(5) atoms. In the fourth S site, S(4) is bonded in a body-centered cubic geometry to one Li(11), one Li(6), three equivalent Li(10), and three equivalent Li(8) atoms. In the fifth S site, S(5) is bonded in a 7-coordinate geometry to one Li(10), three equivalent Li(6), and three equivalent Li(7) atoms. In the sixth S site, S(6) is bonded in a body-centered cubic geometry to one Li(13), one Li(8), three equivalent Li(11), and three equivalent Li(9) atoms. In the seventh S site, S(7) is bonded in a body-centered cubic geometry to one Li(12), one Li(17), three equivalent Li(14), and three equivalent Li(15) atoms. In the eighth S site, S(8) is bonded in a body-centered cubic geometry to one Li(14), one Li(19), three equivalent Li(16), and three equivalent Li(17) atoms. In the ninth S site, S(9) is bonded in a body-centered cubic geometry to one Li(15), one Li(9), three equivalent Li(12), and three equivalent Li(13) atoms. In the tenth S site, S(10) is bonded in a body-centered cubic geometry to one Li(16), one Li(21), three equivalent Li(18), and three equivalent Li(19) atoms. In the eleventh S site, S(11) is bonded in a body-centered cubic geometry to one Li(18), one Li(22), three equivalent Li(20), and three equivalent Li(21) atoms. is represented by the CIF card [CIF]
data_Li2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.996
_cell_length_b   3.996
_cell_length_c   44.663
_cell_angle_alpha   60.518
_cell_angle_beta   60.518
_cell_angle_gamma   59.995
_symmetry_Int_Tables_number   1
_cell_volume   508.284
_cell_formula_units_Z   11
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
  Li  Li0  1  0.526  0.526  0.038  1.0
  Li  Li1  1  0.522  0.522  0.130  1.0
  Li  Li2  1  0.752  0.752  0.068  1.0
  Li  Li3  1  0.755  0.755  0.158  1.0
  Li  Li4  1  0.533  0.533  0.218  1.0
  Li  Li5  1  0.238  0.238  0.299  1.0
  Li  Li6  1  0.742  0.742  0.252  1.0
  Li  Li7  1  0.246  0.246  0.387  1.0
  Li  Li8  1  0.248  0.248  0.478  1.0
  Li  Li9  1  0.747  0.747  0.342  1.0
  Li  Li10  1  0.748  0.748  0.432  1.0
  Li  Li11  1  0.248  0.248  0.569  1.0
  Li  Li12  1  0.750  0.750  0.523  1.0
  Li  Li13  1  0.249  0.249  0.659  1.0
  Li  Li14  1  0.750  0.750  0.614  1.0
  Li  Li15  1  0.248  0.248  0.750  1.0
  Li  Li16  1  0.750  0.750  0.705  1.0
  Li  Li17  1  0.248  0.248  0.842  1.0
  Li  Li18  1  0.750  0.750  0.796  1.0
  Li  Li19  1  0.239  0.239  0.935  1.0
  Li  Li20  1  0.748  0.748  0.887  1.0
  Li  Li21  1  0.755  0.755  0.976  1.0
  S  S22  1  0.987  0.987  0.004  1.0
  S  S23  1  0.987  0.987  0.095  1.0
  S  S24  1  0.986  0.986  0.186  1.0
  S  S25  1  0.997  0.997  0.364  1.0
  S  S26  1  0.996  0.996  0.274  1.0
  S  S27  1  0.001  0.001  0.454  1.0
  S  S28  1  0.002  0.002  0.636  1.0
  S  S29  1  0.002  0.002  0.727  1.0
  S  S30  1  0.002  0.002  0.545  1.0
  S  S31  1  0.001  0.001  0.818  1.0
  S  S32  1  0.999  0.999  0.909  1.0
[/CIF]
.