The structure described by LiCrP2S7 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a bent 150 degrees geometry to two equivalent S(2) atoms. Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent P(1)S4 tetrahedra and edges with two equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form PS4 tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra,  a cornercorner with one P(1)S4 tetrahedra, and  an edgeedge with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are four inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Cr(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 Cr(1), and one P(1) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one Cr(1) and one P(1) atom. In the fourth S site, S(4) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. is represented by the CIF file [CIF]
data_LiCrP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.526
_cell_length_b   6.526
_cell_length_c   6.129
_cell_angle_alpha   82.928
_cell_angle_beta   82.928
_cell_angle_gamma   97.841
_symmetry_Int_Tables_number   1
_cell_volume   253.972
_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  0.892  0.108  0.500  1.0
  Cr  Cr1  1  0.498  0.502  0.000  1.0
  P  P2  1  0.946  0.632  0.082  1.0
  P  P3  1  0.368  0.054  0.918  1.0
  S  S4  1  0.849  0.514  0.812  1.0
  S  S5  1  0.503  0.839  0.761  1.0
  S  S6  1  0.677  0.630  0.288  1.0
  S  S7  1  0.035  0.965  0.000  1.0
  S  S8  1  0.370  0.323  0.712  1.0
  S  S9  1  0.161  0.497  0.239  1.0
  S  S10  1  0.486  0.151  0.188  1.0
[/CIF]
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The structure described by LiCrP2S7 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a bent 150 degrees geometry to two equivalent S(2) atoms. Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent P(1)S4 tetrahedra and edges with two equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form PS4 tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra,  a cornercorner with one P(1)S4 tetrahedra, and  an edgeedge with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are four inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Cr(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 Cr(1), and one P(1) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one Cr(1) and one P(1) atom. In the fourth S site, S(4) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. is represented by the CIF file [CIF]
data_LiCrP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.526
_cell_length_b   6.526
_cell_length_c   6.129
_cell_angle_alpha   82.928
_cell_angle_beta   82.928
_cell_angle_gamma   97.841
_symmetry_Int_Tables_number   1
_cell_volume   253.972
_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  0.892  0.108  0.500  1.0
  Cr  Cr1  1  0.498  0.502  0.000  1.0
  P  P2  1  0.946  0.632  0.082  1.0
  P  P3  1  0.368  0.054  0.918  1.0
  S  S4  1  0.849  0.514  0.812  1.0
  S  S5  1  0.503  0.839  0.761  1.0
  S  S6  1  0.677  0.630  0.288  1.0
  S  S7  1  0.035  0.965  0.000  1.0
  S  S8  1  0.370  0.323  0.712  1.0
  S  S9  1  0.161  0.497  0.239  1.0
  S  S10  1  0.486  0.151  0.188  1.0
[/CIF]
.