The crystal structure described by LiMgSO4F crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(8), and one F(1) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and one F(2) atom. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with two equivalent Mg(2)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the second Mg site, Mg(2) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with two equivalent Mg(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with two equivalent Mg(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-52°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mg(1), and one S(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mg(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mg(2), and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Mg(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(2), one Mg(2), and one S(2) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(2), one Mg(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Mg(1), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Mg(1), and one Mg(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Mg(1), and one Mg(2) atom. is represented by the CIF file [CIF]
data_LiMgSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.221
_cell_length_b   5.470
_cell_length_c   7.208
_cell_angle_alpha   106.763
_cell_angle_beta   107.481
_cell_angle_gamma   97.293
_symmetry_Int_Tables_number   1
_cell_volume   182.779
_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  0.725  0.359  0.211  1.0
  Li  Li1  1  0.254  0.620  0.715  1.0
  Mg  Mg2  1  0.997  0.000  0.498  1.0
  Mg  Mg3  1  0.003  0.997  0.999  1.0
  S  S4  1  0.669  0.366  0.749  1.0
  S  S5  1  0.331  0.636  0.251  1.0
  O  O6  1  0.873  0.341  0.640  1.0
  O  O7  1  0.128  0.657  0.362  1.0
  O  O8  1  0.683  0.647  0.854  1.0
  O  O9  1  0.316  0.353  0.145  1.0
  O  O10  1  0.730  0.230  0.904  1.0
  O  O11  1  0.270  0.772  0.099  1.0
  O  O12  1  0.383  0.255  0.597  1.0
  O  O13  1  0.617  0.747  0.403  1.0
  F  F14  1  0.892  0.082  0.243  1.0
  F  F15  1  0.108  0.918  0.754  1.0
[/CIF]
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The crystal structure described by LiMgSO4F crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(8), and one F(1) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and one F(2) atom. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with two equivalent Mg(2)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the second Mg site, Mg(2) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with two equivalent Mg(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with two equivalent Mg(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-52°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mg(1), and one S(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mg(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mg(2), and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Mg(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(2), one Mg(2), and one S(2) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(2), one Mg(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Mg(1), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Mg(1), and one Mg(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Mg(1), and one Mg(2) atom. is represented by the CIF file [CIF]
data_LiMgSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.221
_cell_length_b   5.470
_cell_length_c   7.208
_cell_angle_alpha   106.763
_cell_angle_beta   107.481
_cell_angle_gamma   97.293
_symmetry_Int_Tables_number   1
_cell_volume   182.779
_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  0.725  0.359  0.211  1.0
  Li  Li1  1  0.254  0.620  0.715  1.0
  Mg  Mg2  1  0.997  0.000  0.498  1.0
  Mg  Mg3  1  0.003  0.997  0.999  1.0
  S  S4  1  0.669  0.366  0.749  1.0
  S  S5  1  0.331  0.636  0.251  1.0
  O  O6  1  0.873  0.341  0.640  1.0
  O  O7  1  0.128  0.657  0.362  1.0
  O  O8  1  0.683  0.647  0.854  1.0
  O  O9  1  0.316  0.353  0.145  1.0
  O  O10  1  0.730  0.230  0.904  1.0
  O  O11  1  0.270  0.772  0.099  1.0
  O  O12  1  0.383  0.255  0.597  1.0
  O  O13  1  0.617  0.747  0.403  1.0
  F  F14  1  0.892  0.082  0.243  1.0
  F  F15  1  0.108  0.918  0.754  1.0
[/CIF]
.