The structure described by LiMnH4(SO5)2 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(6), one O(8), and one O(9) atom. Mn(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one O(7) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(4) and one O(9) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(10) and one O(7) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), 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. The corner-sharing octahedral tilt angles range from 45-48°. In the second S site, S(2) is bonded to one O(10), one O(2), one O(3), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one H(2), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one H(1) and one S(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one S(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Li(1), one Mn(1), one H(1), and one H(3) 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 distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one H(2), and one H(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one S(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one H(3), and one S(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one H(4) and one S(2) atom. is represented by the CIF file [CIF]
data_LiMnH4(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.845
_cell_length_b   5.334
_cell_length_c   5.543
_cell_angle_alpha   79.535
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   373.441
_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  0.616  0.010  0.417  1.0
  Li  Li1  1  0.116  0.990  0.583  1.0
  Mn  Mn2  1  0.498  0.745  0.005  1.0
  Mn  Mn3  1  0.998  0.255  0.995  1.0
  H  H4  1  0.704  0.760  0.097  1.0
  H  H5  1  0.799  0.258  0.088  1.0
  H  H6  1  0.651  0.570  0.318  1.0
  H  H7  1  0.853  0.073  0.313  1.0
  H  H8  1  0.151  0.430  0.682  1.0
  H  H9  1  0.353  0.927  0.687  1.0
  H  H10  1  0.204  0.240  0.903  1.0
  H  H11  1  0.299  0.742  0.912  1.0
  S  S12  1  0.116  0.683  0.226  1.0
  S  S13  1  0.381  0.181  0.228  1.0
  S  S14  1  0.616  0.317  0.774  1.0
  S  S15  1  0.881  0.819  0.772  1.0
  O  O16  1  0.673  0.265  0.007  1.0
  O  O17  1  0.822  0.774  0.001  1.0
  O  O18  1  0.458  0.388  0.235  1.0
  O  O19  1  0.638  0.734  0.198  1.0
  O  O20  1  0.059  0.428  0.247  1.0
  O  O21  1  0.041  0.894  0.239  1.0
  O  O22  1  0.865  0.228  0.181  1.0
  O  O23  1  0.449  0.936  0.248  1.0
  O  O24  1  0.182  0.660  0.447  1.0
  O  O25  1  0.682  0.340  0.553  1.0
  O  O26  1  0.314  0.138  0.446  1.0
  O  O27  1  0.814  0.862  0.554  1.0
  O  O28  1  0.559  0.572  0.753  1.0
  O  O29  1  0.138  0.266  0.802  1.0
  O  O30  1  0.958  0.612  0.765  1.0
  O  O31  1  0.949  0.064  0.752  1.0
  O  O32  1  0.365  0.772  0.819  1.0
  O  O33  1  0.541  0.106  0.761  1.0
  O  O34  1  0.173  0.735  0.993  1.0
  O  O35  1  0.322  0.226  0.999  1.0
[/CIF]
.
The structure described by LiMnH4(SO5)2 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(6), one O(8), and one O(9) atom. Mn(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one O(7) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(4) and one O(9) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(10) and one O(7) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), 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. The corner-sharing octahedral tilt angles range from 45-48°. In the second S site, S(2) is bonded to one O(10), one O(2), one O(3), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one H(2), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one H(1) and one S(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one S(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Li(1), one Mn(1), one H(1), and one H(3) 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 distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one H(2), and one H(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one S(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one H(3), and one S(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one H(4) and one S(2) atom. is represented by the CIF file [CIF]
data_LiMnH4(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.845
_cell_length_b   5.334
_cell_length_c   5.543
_cell_angle_alpha   79.535
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   373.441
_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  0.616  0.010  0.417  1.0
  Li  Li1  1  0.116  0.990  0.583  1.0
  Mn  Mn2  1  0.498  0.745  0.005  1.0
  Mn  Mn3  1  0.998  0.255  0.995  1.0
  H  H4  1  0.704  0.760  0.097  1.0
  H  H5  1  0.799  0.258  0.088  1.0
  H  H6  1  0.651  0.570  0.318  1.0
  H  H7  1  0.853  0.073  0.313  1.0
  H  H8  1  0.151  0.430  0.682  1.0
  H  H9  1  0.353  0.927  0.687  1.0
  H  H10  1  0.204  0.240  0.903  1.0
  H  H11  1  0.299  0.742  0.912  1.0
  S  S12  1  0.116  0.683  0.226  1.0
  S  S13  1  0.381  0.181  0.228  1.0
  S  S14  1  0.616  0.317  0.774  1.0
  S  S15  1  0.881  0.819  0.772  1.0
  O  O16  1  0.673  0.265  0.007  1.0
  O  O17  1  0.822  0.774  0.001  1.0
  O  O18  1  0.458  0.388  0.235  1.0
  O  O19  1  0.638  0.734  0.198  1.0
  O  O20  1  0.059  0.428  0.247  1.0
  O  O21  1  0.041  0.894  0.239  1.0
  O  O22  1  0.865  0.228  0.181  1.0
  O  O23  1  0.449  0.936  0.248  1.0
  O  O24  1  0.182  0.660  0.447  1.0
  O  O25  1  0.682  0.340  0.553  1.0
  O  O26  1  0.314  0.138  0.446  1.0
  O  O27  1  0.814  0.862  0.554  1.0
  O  O28  1  0.559  0.572  0.753  1.0
  O  O29  1  0.138  0.266  0.802  1.0
  O  O30  1  0.958  0.612  0.765  1.0
  O  O31  1  0.949  0.064  0.752  1.0
  O  O32  1  0.365  0.772  0.819  1.0
  O  O33  1  0.541  0.106  0.761  1.0
  O  O34  1  0.173  0.735  0.993  1.0
  O  O35  1  0.322  0.226  0.999  1.0
[/CIF]
.