The material described by LiMn2(SO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the second S site, S(2) is bonded to one O(10), one O(5), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-47°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(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 Mn(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one S(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one S(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(2) atom. is represented by the CIF file [CIF]
data_LiMn2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.433
_cell_length_b   5.339
_cell_length_c   7.550
_cell_angle_alpha   68.615
_cell_angle_beta   111.596
_cell_angle_gamma   82.055
_symmetry_Int_Tables_number   1
_cell_volume   179.974
_cell_formula_units_Z   1
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  0.634  0.519  0.772  1.0
  Mn  Mn1  1  0.004  0.497  0.498  1.0
  Mn  Mn2  1  0.500  0.997  0.006  1.0
  S  S3  1  0.918  0.910  0.757  1.0
  S  S4  1  0.092  0.089  0.247  1.0
  O  O5  1  0.337  0.330  0.750  1.0
  O  O6  1  0.669  0.665  0.256  1.0
  O  O7  1  0.229  0.807  0.874  1.0
  O  O8  1  0.819  0.229  0.649  1.0
  O  O9  1  0.781  0.196  0.103  1.0
  O  O10  1  0.188  0.773  0.374  1.0
  O  O11  1  0.827  0.791  0.603  1.0
  O  O12  1  0.789  0.809  0.902  1.0
  O  O13  1  0.156  0.218  0.394  1.0
  O  O14  1  0.231  0.169  0.110  1.0
[/CIF]
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The material described by LiMn2(SO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the second S site, S(2) is bonded to one O(10), one O(5), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-47°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(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 Mn(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one S(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one S(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(2) atom. is represented by the CIF file [CIF]
data_LiMn2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.433
_cell_length_b   5.339
_cell_length_c   7.550
_cell_angle_alpha   68.615
_cell_angle_beta   111.596
_cell_angle_gamma   82.055
_symmetry_Int_Tables_number   1
_cell_volume   179.974
_cell_formula_units_Z   1
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  0.634  0.519  0.772  1.0
  Mn  Mn1  1  0.004  0.497  0.498  1.0
  Mn  Mn2  1  0.500  0.997  0.006  1.0
  S  S3  1  0.918  0.910  0.757  1.0
  S  S4  1  0.092  0.089  0.247  1.0
  O  O5  1  0.337  0.330  0.750  1.0
  O  O6  1  0.669  0.665  0.256  1.0
  O  O7  1  0.229  0.807  0.874  1.0
  O  O8  1  0.819  0.229  0.649  1.0
  O  O9  1  0.781  0.196  0.103  1.0
  O  O10  1  0.188  0.773  0.374  1.0
  O  O11  1  0.827  0.791  0.603  1.0
  O  O12  1  0.789  0.809  0.902  1.0
  O  O13  1  0.156  0.218  0.394  1.0
  O  O14  1  0.231  0.169  0.110  1.0
[/CIF]
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