The structure described by LiMnSO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 32-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one S(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMnSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.277
_cell_length_b   5.671
_cell_length_c   7.574
_cell_angle_alpha   107.143
_cell_angle_beta   108.419
_cell_angle_gamma   96.337
_symmetry_Int_Tables_number   1
_cell_volume   200.224
_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  0.261  0.620  0.793  1.0
  Li  Li1  1  0.739  0.380  0.207  1.0
  Mn  Mn2  1  1.000  0.000  0.000  1.0
  Mn  Mn3  1  1.000  1.000  0.500  1.0
  S  S4  1  0.327  0.631  0.243  1.0
  S  S5  1  0.673  0.369  0.757  1.0
  O  O6  1  0.600  0.751  0.400  1.0
  O  O7  1  0.400  0.249  0.600  1.0
  O  O8  1  0.107  0.651  0.329  1.0
  O  O9  1  0.893  0.349  0.671  1.0
  O  O10  1  0.328  0.359  0.149  1.0
  O  O11  1  0.672  0.641  0.851  1.0
  O  O12  1  0.274  0.752  0.088  1.0
  O  O13  1  0.727  0.248  0.912  1.0
  F  F14  1  0.121  0.898  0.755  1.0
  F  F15  1  0.879  0.102  0.246  1.0
[/CIF]
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The structure described by LiMnSO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 32-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one S(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMnSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.277
_cell_length_b   5.671
_cell_length_c   7.574
_cell_angle_alpha   107.143
_cell_angle_beta   108.419
_cell_angle_gamma   96.337
_symmetry_Int_Tables_number   1
_cell_volume   200.224
_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  0.261  0.620  0.793  1.0
  Li  Li1  1  0.739  0.380  0.207  1.0
  Mn  Mn2  1  1.000  0.000  0.000  1.0
  Mn  Mn3  1  1.000  1.000  0.500  1.0
  S  S4  1  0.327  0.631  0.243  1.0
  S  S5  1  0.673  0.369  0.757  1.0
  O  O6  1  0.600  0.751  0.400  1.0
  O  O7  1  0.400  0.249  0.600  1.0
  O  O8  1  0.107  0.651  0.329  1.0
  O  O9  1  0.893  0.349  0.671  1.0
  O  O10  1  0.328  0.359  0.149  1.0
  O  O11  1  0.672  0.641  0.851  1.0
  O  O12  1  0.274  0.752  0.088  1.0
  O  O13  1  0.727  0.248  0.912  1.0
  F  F14  1  0.121  0.898  0.755  1.0
  F  F15  1  0.879  0.102  0.246  1.0
[/CIF]
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