The compound described by Li2NiP2S6 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form LiS6 octahedra that share corners with three equivalent P(1)PS3 tetrahedra and edges with three equivalent Ni(1)S6 octahedra. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), one S(5), and one S(6) atom. Ni(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form NiS6 octahedra that share corners with three equivalent P(1)PS3 tetrahedra and edges with three equivalent Li(1)S6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one P(2), one S(1), one S(4), and one S(6) atom to form distorted PPS3 tetrahedra that share corners with three equivalent Li(1)S6 octahedra and corners with three equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 70-81°. In the second P site, P(2) is bonded in a 3-coordinate geometry to one P(1), one S(2), one S(3), and one S(5) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ni(1), and one P(2) atom. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(2) atom. In the fourth S site, S(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fifth S site, S(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(2) atom. In the sixth S site, S(6) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ni(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.988
_cell_length_b   5.992
_cell_length_c   7.294
_cell_angle_alpha   82.472
_cell_angle_beta   105.781
_cell_angle_gamma   119.945
_symmetry_Int_Tables_number   1
_cell_volume   218.205
_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
  Li  Li0  1  0.669  0.333  0.996  1.0
  Li  Li1  1  0.575  0.996  0.489  1.0
  Ni  Ni2  1  0.341  0.668  0.996  1.0
  P  P3  1  0.064  0.002  0.162  1.0
  P  P4  1  0.963  0.999  0.850  1.0
  S  S5  1  0.116  0.688  0.236  1.0
  S  S6  1  0.257  0.974  0.782  1.0
  S  S7  1  0.594  0.685  0.771  1.0
  S  S8  1  0.401  0.343  0.234  1.0
  S  S9  1  0.954  0.334  0.773  1.0
  S  S10  1  0.732  0.978  0.211  1.0
[/CIF]
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The compound described by Li2NiP2S6 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form LiS6 octahedra that share corners with three equivalent P(1)PS3 tetrahedra and edges with three equivalent Ni(1)S6 octahedra. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), one S(5), and one S(6) atom. Ni(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form NiS6 octahedra that share corners with three equivalent P(1)PS3 tetrahedra and edges with three equivalent Li(1)S6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one P(2), one S(1), one S(4), and one S(6) atom to form distorted PPS3 tetrahedra that share corners with three equivalent Li(1)S6 octahedra and corners with three equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 70-81°. In the second P site, P(2) is bonded in a 3-coordinate geometry to one P(1), one S(2), one S(3), and one S(5) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ni(1), and one P(2) atom. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(2) atom. In the fourth S site, S(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fifth S site, S(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(2) atom. In the sixth S site, S(6) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ni(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.988
_cell_length_b   5.992
_cell_length_c   7.294
_cell_angle_alpha   82.472
_cell_angle_beta   105.781
_cell_angle_gamma   119.945
_symmetry_Int_Tables_number   1
_cell_volume   218.205
_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
  Li  Li0  1  0.669  0.333  0.996  1.0
  Li  Li1  1  0.575  0.996  0.489  1.0
  Ni  Ni2  1  0.341  0.668  0.996  1.0
  P  P3  1  0.064  0.002  0.162  1.0
  P  P4  1  0.963  0.999  0.850  1.0
  S  S5  1  0.116  0.688  0.236  1.0
  S  S6  1  0.257  0.974  0.782  1.0
  S  S7  1  0.594  0.685  0.771  1.0
  S  S8  1  0.401  0.343  0.234  1.0
  S  S9  1  0.954  0.334  0.773  1.0
  S  S10  1  0.732  0.978  0.211  1.0
[/CIF]
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