The material described by LiFeCSO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. Fe(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 FeO6 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. 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 T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Fe(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(1) atom. is represented by the CIF file [CIF]
data_LiFeCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.445
_cell_length_b   5.241
_cell_length_c   8.852
_cell_angle_alpha   86.351
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.393
_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  0.462  0.770  0.835  1.0
  Li  Li1  1  0.962  0.230  0.165  1.0
  Fe  Fe2  1  0.250  0.217  0.659  1.0
  Fe  Fe3  1  0.750  0.783  0.341  1.0
  C  C4  1  0.257  0.272  0.932  1.0
  C  C5  1  0.757  0.728  0.068  1.0
  S  S6  1  0.754  0.271  0.570  1.0
  S  S7  1  0.254  0.729  0.430  1.0
  O  O8  1  0.723  0.696  0.933  1.0
  O  O9  1  0.262  0.045  0.871  1.0
  O  O10  1  0.282  0.461  0.825  1.0
  O  O11  1  0.938  0.210  0.666  1.0
  O  O12  1  0.570  0.179  0.658  1.0
  O  O13  1  0.266  0.855  0.576  1.0
  O  O14  1  0.740  0.554  0.535  1.0
  O  O15  1  0.240  0.446  0.465  1.0
  O  O16  1  0.766  0.145  0.424  1.0
  O  O17  1  0.070  0.821  0.342  1.0
  O  O18  1  0.438  0.790  0.334  1.0
  O  O19  1  0.782  0.539  0.175  1.0
  O  O20  1  0.762  0.955  0.129  1.0
  O  O21  1  0.223  0.304  0.067  1.0
[/CIF]
.
The material described by LiFeCSO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. Fe(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 FeO6 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. 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 T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Fe(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(1) atom. is represented by the CIF file [CIF]
data_LiFeCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.445
_cell_length_b   5.241
_cell_length_c   8.852
_cell_angle_alpha   86.351
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.393
_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  0.462  0.770  0.835  1.0
  Li  Li1  1  0.962  0.230  0.165  1.0
  Fe  Fe2  1  0.250  0.217  0.659  1.0
  Fe  Fe3  1  0.750  0.783  0.341  1.0
  C  C4  1  0.257  0.272  0.932  1.0
  C  C5  1  0.757  0.728  0.068  1.0
  S  S6  1  0.754  0.271  0.570  1.0
  S  S7  1  0.254  0.729  0.430  1.0
  O  O8  1  0.723  0.696  0.933  1.0
  O  O9  1  0.262  0.045  0.871  1.0
  O  O10  1  0.282  0.461  0.825  1.0
  O  O11  1  0.938  0.210  0.666  1.0
  O  O12  1  0.570  0.179  0.658  1.0
  O  O13  1  0.266  0.855  0.576  1.0
  O  O14  1  0.740  0.554  0.535  1.0
  O  O15  1  0.240  0.446  0.465  1.0
  O  O16  1  0.766  0.145  0.424  1.0
  O  O17  1  0.070  0.821  0.342  1.0
  O  O18  1  0.438  0.790  0.334  1.0
  O  O19  1  0.782  0.539  0.175  1.0
  O  O20  1  0.762  0.955  0.129  1.0
  O  O21  1  0.223  0.304  0.067  1.0
[/CIF]
.