The material described by LiVCSO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. S(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. is represented by the CIF card [CIF]
data_LiVCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.621
_cell_length_b   6.423
_cell_length_c   5.284
_cell_angle_alpha   90.002
_cell_angle_beta   87.224
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   326.114
_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  0.111  0.584  0.258  1.0
  Li  Li1  1  0.889  0.084  0.742  1.0
  V  V2  1  0.346  0.727  0.781  1.0
  V  V3  1  0.654  0.227  0.219  1.0
  C  C4  1  0.095  0.763  0.734  1.0
  C  C5  1  0.905  0.263  0.266  1.0
  S  S6  1  0.428  0.227  0.728  1.0
  S  S7  1  0.572  0.727  0.272  1.0
  O  O8  1  0.027  0.317  0.299  1.0
  O  O9  1  0.151  0.740  0.955  1.0
  O  O10  1  0.189  0.726  0.543  1.0
  O  O11  1  0.339  0.043  0.781  1.0
  O  O12  1  0.339  0.411  0.787  1.0
  O  O13  1  0.448  0.726  0.115  1.0
  O  O14  1  0.474  0.232  0.456  1.0
  O  O15  1  0.526  0.732  0.544  1.0
  O  O16  1  0.552  0.226  0.885  1.0
  O  O17  1  0.661  0.911  0.213  1.0
  O  O18  1  0.661  0.543  0.219  1.0
  O  O19  1  0.811  0.226  0.457  1.0
  O  O20  1  0.849  0.240  0.045  1.0
  O  O21  1  0.973  0.817  0.701  1.0
[/CIF]
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The material described by LiVCSO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. S(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. is represented by the CIF card [CIF]
data_LiVCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.621
_cell_length_b   6.423
_cell_length_c   5.284
_cell_angle_alpha   90.002
_cell_angle_beta   87.224
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   326.114
_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  0.111  0.584  0.258  1.0
  Li  Li1  1  0.889  0.084  0.742  1.0
  V  V2  1  0.346  0.727  0.781  1.0
  V  V3  1  0.654  0.227  0.219  1.0
  C  C4  1  0.095  0.763  0.734  1.0
  C  C5  1  0.905  0.263  0.266  1.0
  S  S6  1  0.428  0.227  0.728  1.0
  S  S7  1  0.572  0.727  0.272  1.0
  O  O8  1  0.027  0.317  0.299  1.0
  O  O9  1  0.151  0.740  0.955  1.0
  O  O10  1  0.189  0.726  0.543  1.0
  O  O11  1  0.339  0.043  0.781  1.0
  O  O12  1  0.339  0.411  0.787  1.0
  O  O13  1  0.448  0.726  0.115  1.0
  O  O14  1  0.474  0.232  0.456  1.0
  O  O15  1  0.526  0.732  0.544  1.0
  O  O16  1  0.552  0.226  0.885  1.0
  O  O17  1  0.661  0.911  0.213  1.0
  O  O18  1  0.661  0.543  0.219  1.0
  O  O19  1  0.811  0.226  0.457  1.0
  O  O20  1  0.849  0.240  0.045  1.0
  O  O21  1  0.973  0.817  0.701  1.0
[/CIF]
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