The crystal structure described by Li2MnCSO7 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(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted MnO6 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(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-62°. 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 Mn(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 Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Mn(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.951
_cell_length_b   6.529
_cell_length_c   9.257
_cell_angle_alpha   90.013
_cell_angle_beta   97.083
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   296.907
_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
  C  C0  1  0.730  0.750  0.926  1.0
  C  C1  1  0.270  0.250  0.074  1.0
  Li  Li2  1  0.211  0.515  0.830  1.0
  Li  Li3  1  0.211  0.985  0.830  1.0
  Li  Li4  1  0.789  0.485  0.170  1.0
  Li  Li5  1  0.789  0.015  0.170  1.0
  Mn  Mn6  1  0.753  0.750  0.637  1.0
  Mn  Mn7  1  0.247  0.250  0.363  1.0
  O  O8  1  0.299  0.250  0.939  1.0
  O  O9  1  0.701  0.750  0.061  1.0
  O  O10  1  0.969  0.750  0.880  1.0
  O  O11  1  0.031  0.250  0.120  1.0
  O  O12  1  0.517  0.750  0.825  1.0
  O  O13  1  0.483  0.250  0.175  1.0
  O  O14  1  0.153  0.750  0.551  1.0
  O  O15  1  0.847  0.250  0.449  1.0
  O  O16  1  0.457  0.250  0.580  1.0
  O  O17  1  0.543  0.750  0.420  1.0
  O  O18  1  0.866  0.067  0.682  1.0
  O  O19  1  0.867  0.433  0.681  1.0
  O  O20  1  0.133  0.567  0.319  1.0
  O  O21  1  0.134  0.933  0.318  1.0
  S  S22  1  0.762  0.250  0.597  1.0
  S  S23  1  0.238  0.750  0.403  1.0
[/CIF]
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The crystal structure described by Li2MnCSO7 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(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted MnO6 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(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-62°. 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 Mn(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 Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Mn(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.951
_cell_length_b   6.529
_cell_length_c   9.257
_cell_angle_alpha   90.013
_cell_angle_beta   97.083
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   296.907
_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
  C  C0  1  0.730  0.750  0.926  1.0
  C  C1  1  0.270  0.250  0.074  1.0
  Li  Li2  1  0.211  0.515  0.830  1.0
  Li  Li3  1  0.211  0.985  0.830  1.0
  Li  Li4  1  0.789  0.485  0.170  1.0
  Li  Li5  1  0.789  0.015  0.170  1.0
  Mn  Mn6  1  0.753  0.750  0.637  1.0
  Mn  Mn7  1  0.247  0.250  0.363  1.0
  O  O8  1  0.299  0.250  0.939  1.0
  O  O9  1  0.701  0.750  0.061  1.0
  O  O10  1  0.969  0.750  0.880  1.0
  O  O11  1  0.031  0.250  0.120  1.0
  O  O12  1  0.517  0.750  0.825  1.0
  O  O13  1  0.483  0.250  0.175  1.0
  O  O14  1  0.153  0.750  0.551  1.0
  O  O15  1  0.847  0.250  0.449  1.0
  O  O16  1  0.457  0.250  0.580  1.0
  O  O17  1  0.543  0.750  0.420  1.0
  O  O18  1  0.866  0.067  0.682  1.0
  O  O19  1  0.867  0.433  0.681  1.0
  O  O20  1  0.133  0.567  0.319  1.0
  O  O21  1  0.134  0.933  0.318  1.0
  S  S22  1  0.762  0.250  0.597  1.0
  S  S23  1  0.238  0.750  0.403  1.0
[/CIF]
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