The material structure described by Li2FeCSO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 62°. Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. 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(5), one O(6), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 42-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), 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 bent 120 degrees geometry to one Fe(1) and one S(1) atom. is represented by the CIF file [CIF]
data_Li2FeCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.157
_cell_length_b   6.447
_cell_length_c   4.986
_cell_angle_alpha   90.030
_cell_angle_beta   82.823
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   292.055
_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  0.175  0.516  0.212  1.0
  Li  Li1  1  0.175  0.984  0.213  1.0
  Li  Li2  1  0.825  0.484  0.788  1.0
  Li  Li3  1  0.825  0.016  0.787  1.0
  Fe  Fe4  1  0.355  0.750  0.767  1.0
  Fe  Fe5  1  0.645  0.250  0.233  1.0
  C  C6  1  0.073  0.750  0.730  1.0
  C  C7  1  0.927  0.250  0.271  1.0
  S  S8  1  0.409  0.250  0.752  1.0
  S  S9  1  0.591  0.750  0.248  1.0
  O  O10  1  0.065  0.250  0.294  1.0
  O  O11  1  0.122  0.750  0.966  1.0
  O  O12  1  0.174  0.750  0.517  1.0
  O  O13  1  0.321  0.065  0.852  1.0
  O  O14  1  0.320  0.435  0.853  1.0
  O  O15  1  0.445  0.750  0.151  1.0
  O  O16  1  0.430  0.250  0.450  1.0
  O  O17  1  0.569  0.750  0.550  1.0
  O  O18  1  0.555  0.250  0.849  1.0
  O  O19  1  0.680  0.565  0.147  1.0
  O  O20  1  0.679  0.935  0.147  1.0
  O  O21  1  0.826  0.250  0.483  1.0
  O  O22  1  0.879  0.250  0.034  1.0
  O  O23  1  0.935  0.750  0.706  1.0
[/CIF]
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The material structure described by Li2FeCSO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 62°. Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. 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(5), one O(6), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 42-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), 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 bent 120 degrees geometry to one Fe(1) and one S(1) atom. is represented by the CIF file [CIF]
data_Li2FeCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.157
_cell_length_b   6.447
_cell_length_c   4.986
_cell_angle_alpha   90.030
_cell_angle_beta   82.823
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   292.055
_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  0.175  0.516  0.212  1.0
  Li  Li1  1  0.175  0.984  0.213  1.0
  Li  Li2  1  0.825  0.484  0.788  1.0
  Li  Li3  1  0.825  0.016  0.787  1.0
  Fe  Fe4  1  0.355  0.750  0.767  1.0
  Fe  Fe5  1  0.645  0.250  0.233  1.0
  C  C6  1  0.073  0.750  0.730  1.0
  C  C7  1  0.927  0.250  0.271  1.0
  S  S8  1  0.409  0.250  0.752  1.0
  S  S9  1  0.591  0.750  0.248  1.0
  O  O10  1  0.065  0.250  0.294  1.0
  O  O11  1  0.122  0.750  0.966  1.0
  O  O12  1  0.174  0.750  0.517  1.0
  O  O13  1  0.321  0.065  0.852  1.0
  O  O14  1  0.320  0.435  0.853  1.0
  O  O15  1  0.445  0.750  0.151  1.0
  O  O16  1  0.430  0.250  0.450  1.0
  O  O17  1  0.569  0.750  0.550  1.0
  O  O18  1  0.555  0.250  0.849  1.0
  O  O19  1  0.680  0.565  0.147  1.0
  O  O20  1  0.679  0.935  0.147  1.0
  O  O21  1  0.826  0.250  0.483  1.0
  O  O22  1  0.879  0.250  0.034  1.0
  O  O23  1  0.935  0.750  0.706  1.0
[/CIF]
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