The compound described by Li7NbS6 crystallizes in the monoclinic Pc space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one S(4) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(4), and one S(5) atom. In the third Li site, Li(3) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(7)S4 tetrahedra, corners with two equivalent Li(6)S4 tetrahedra, corners with two equivalent Nb(1)S4 tetrahedra, and  an edgeedge with one Li(7)S4 tetrahedra. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar geometry to one S(1), one S(3), and one S(6) atom. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one S(2), one S(4), and one S(5) atom. In the sixth Li site, Li(6) is bonded to one S(1), one S(2), one S(4), and one S(6) atom to form distorted LiS4 tetrahedra that share corners with two equivalent Li(3)S4 tetrahedra, corners with two equivalent Nb(1)S4 tetrahedra, and corners with three equivalent Li(7)S4 tetrahedra. In the seventh Li site, Li(7) is bonded to one S(1), one S(2), one S(5), and one S(6) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(3)S4 tetrahedra, corners with two equivalent Nb(1)S4 tetrahedra, corners with three equivalent Li(6)S4 tetrahedra, and  an edgeedge with one Li(3)S4 tetrahedra. Nb(1) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form NbS4 tetrahedra that share corners with two equivalent Li(3)S4 tetrahedra, corners with two equivalent Li(6)S4 tetrahedra, and corners with two equivalent Li(7)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(6), and one Li(7) atom to form distorted SLi6 pentagonal pyramids that share corners with three equivalent S(2)Li6 pentagonal pyramids, corners with three equivalent S(6)Li3Nb trigonal pyramids, and  an edgeedge with one S(2)Li6 pentagonal pyramid. In the second S site, S(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Li(6), and one Li(7) atom to form distorted SLi6 pentagonal pyramids that share corners with three equivalent S(1)Li6 pentagonal pyramids, corners with two equivalent S(6)Li3Nb trigonal pyramids, and  an edgeedge with one S(1)Li6 pentagonal pyramid. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Nb(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(5), one Li(6), and one Nb(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(5), one Li(7), and one Nb(1) atom. In the sixth S site, S(6) is bonded to one Li(4), one Li(6), one Li(7), and one Nb(1) atom to form distorted corner-sharing SLi3Nb trigonal pyramids. is represented by the CIF card [CIF]
data_Li7NbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.256
_cell_length_b   7.191
_cell_length_c   12.417
_cell_angle_alpha   56.083
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.702
_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
  Li  Li0  1  0.408  0.375  0.545  1.0
  Li  Li1  1  0.907  0.185  0.701  1.0
  Li  Li2  1  0.916  0.494  0.314  1.0
  Li  Li3  1  0.518  0.478  0.233  1.0
  Li  Li4  1  0.023  0.658  0.018  1.0
  Li  Li5  1  0.368  0.866  0.832  1.0
  Li  Li6  1  0.734  0.126  0.481  1.0
  Li  Li7  1  0.592  0.375  0.045  1.0
  Li  Li8  1  0.093  0.185  0.201  1.0
  Li  Li9  1  0.084  0.494  0.814  1.0
  Li  Li10  1  0.482  0.478  0.733  1.0
  Li  Li11  1  0.977  0.658  0.518  1.0
  Li  Li12  1  0.632  0.866  0.332  1.0
  Li  Li13  1  0.266  0.126  0.981  1.0
  Nb  Nb14  1  0.754  0.991  0.005  1.0
  Nb  Nb15  1  0.246  0.991  0.505  1.0
  S  S16  1  0.231  0.248  0.752  1.0
  S  S17  1  0.737  0.465  0.493  1.0
  S  S18  1  0.244  0.372  0.365  1.0
  S  S19  1  0.739  0.832  0.890  1.0
  S  S20  1  0.983  0.866  0.627  1.0
  S  S21  1  0.497  0.884  0.638  1.0
  S  S22  1  0.769  0.248  0.252  1.0
  S  S23  1  0.263  0.465  0.993  1.0
  S  S24  1  0.756  0.372  0.865  1.0
  S  S25  1  0.261  0.832  0.390  1.0
  S  S26  1  0.017  0.866  0.127  1.0
  S  S27  1  0.503  0.884  0.138  1.0
[/CIF]
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The compound described by Li7NbS6 crystallizes in the monoclinic Pc space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one S(4) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(4), and one S(5) atom. In the third Li site, Li(3) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(7)S4 tetrahedra, corners with two equivalent Li(6)S4 tetrahedra, corners with two equivalent Nb(1)S4 tetrahedra, and  an edgeedge with one Li(7)S4 tetrahedra. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar geometry to one S(1), one S(3), and one S(6) atom. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one S(2), one S(4), and one S(5) atom. In the sixth Li site, Li(6) is bonded to one S(1), one S(2), one S(4), and one S(6) atom to form distorted LiS4 tetrahedra that share corners with two equivalent Li(3)S4 tetrahedra, corners with two equivalent Nb(1)S4 tetrahedra, and corners with three equivalent Li(7)S4 tetrahedra. In the seventh Li site, Li(7) is bonded to one S(1), one S(2), one S(5), and one S(6) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(3)S4 tetrahedra, corners with two equivalent Nb(1)S4 tetrahedra, corners with three equivalent Li(6)S4 tetrahedra, and  an edgeedge with one Li(3)S4 tetrahedra. Nb(1) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form NbS4 tetrahedra that share corners with two equivalent Li(3)S4 tetrahedra, corners with two equivalent Li(6)S4 tetrahedra, and corners with two equivalent Li(7)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(6), and one Li(7) atom to form distorted SLi6 pentagonal pyramids that share corners with three equivalent S(2)Li6 pentagonal pyramids, corners with three equivalent S(6)Li3Nb trigonal pyramids, and  an edgeedge with one S(2)Li6 pentagonal pyramid. In the second S site, S(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Li(6), and one Li(7) atom to form distorted SLi6 pentagonal pyramids that share corners with three equivalent S(1)Li6 pentagonal pyramids, corners with two equivalent S(6)Li3Nb trigonal pyramids, and  an edgeedge with one S(1)Li6 pentagonal pyramid. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Nb(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(5), one Li(6), and one Nb(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(5), one Li(7), and one Nb(1) atom. In the sixth S site, S(6) is bonded to one Li(4), one Li(6), one Li(7), and one Nb(1) atom to form distorted corner-sharing SLi3Nb trigonal pyramids. is represented by the CIF card [CIF]
data_Li7NbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.256
_cell_length_b   7.191
_cell_length_c   12.417
_cell_angle_alpha   56.083
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.702
_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
  Li  Li0  1  0.408  0.375  0.545  1.0
  Li  Li1  1  0.907  0.185  0.701  1.0
  Li  Li2  1  0.916  0.494  0.314  1.0
  Li  Li3  1  0.518  0.478  0.233  1.0
  Li  Li4  1  0.023  0.658  0.018  1.0
  Li  Li5  1  0.368  0.866  0.832  1.0
  Li  Li6  1  0.734  0.126  0.481  1.0
  Li  Li7  1  0.592  0.375  0.045  1.0
  Li  Li8  1  0.093  0.185  0.201  1.0
  Li  Li9  1  0.084  0.494  0.814  1.0
  Li  Li10  1  0.482  0.478  0.733  1.0
  Li  Li11  1  0.977  0.658  0.518  1.0
  Li  Li12  1  0.632  0.866  0.332  1.0
  Li  Li13  1  0.266  0.126  0.981  1.0
  Nb  Nb14  1  0.754  0.991  0.005  1.0
  Nb  Nb15  1  0.246  0.991  0.505  1.0
  S  S16  1  0.231  0.248  0.752  1.0
  S  S17  1  0.737  0.465  0.493  1.0
  S  S18  1  0.244  0.372  0.365  1.0
  S  S19  1  0.739  0.832  0.890  1.0
  S  S20  1  0.983  0.866  0.627  1.0
  S  S21  1  0.497  0.884  0.638  1.0
  S  S22  1  0.769  0.248  0.252  1.0
  S  S23  1  0.263  0.465  0.993  1.0
  S  S24  1  0.756  0.372  0.865  1.0
  S  S25  1  0.261  0.832  0.390  1.0
  S  S26  1  0.017  0.866  0.127  1.0
  S  S27  1  0.503  0.884  0.138  1.0
[/CIF]
.