The crystal structure described by LiMnH4(SO5)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(10), one O(11), one O(18), and one O(19) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(16), one O(4), and one O(9) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(14), one O(15), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(12), one O(17), one O(19), one O(20), one O(6), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one O(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) and one O(4) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one O(11) and one O(17) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(17) atom. In the seventh H site, H(7) is bonded in a distorted linear geometry to one O(13) and one O(19) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(19) and one O(3) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(11), one O(3), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-49°. In the second S site, S(2) is bonded to one O(13), one O(5), one O(6), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. In the third S site, S(3) is bonded to one O(12), one O(15), one O(16), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-45°. In the fourth S site, S(4) is bonded to one O(10), one O(14), one O(18), and one O(20) atom to form SO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one H(8) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Li(2), one Mn(1), one H(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one S(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one H(2) and one S(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one S(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one H(4), and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one H(5), and one S(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one H(7), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one S(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Li(2) and one S(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one H(5), and one H(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one S(4) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one Li(1), one Mn(2), one H(7), and one H(8) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one S(4) atom. is represented by the CIF card [CIF]
data_LiMnH4(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   7.411
_cell_length_c   10.436
_cell_angle_alpha   101.526
_cell_angle_beta   97.888
_cell_angle_gamma   111.939
_symmetry_Int_Tables_number   1
_cell_volume   385.402
_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  0.662  0.609  0.035  1.0
  Li  Li1  1  0.846  0.703  0.621  1.0
  Mn  Mn2  1  0.499  0.022  0.750  1.0
  Mn  Mn3  1  0.508  0.992  0.250  1.0
  H  H4  1  0.622  0.397  0.802  1.0
  H  H5  1  0.325  0.296  0.714  1.0
  H  H6  1  0.398  0.651  0.616  1.0
  H  H7  1  0.485  0.686  0.775  1.0
  H  H8  1  0.548  0.325  0.223  1.0
  H  H9  1  0.569  0.340  0.381  1.0
  H  H10  1  0.663  0.710  0.291  1.0
  H  H11  1  0.376  0.597  0.189  1.0
  S  S12  1  0.850  0.250  0.079  1.0
  S  S13  1  0.143  0.774  0.431  1.0
  S  S14  1  0.863  0.249  0.573  1.0
  S  S15  1  0.176  0.761  0.923  1.0
  O  O16  1  0.747  0.110  0.941  1.0
  O  O17  1  0.448  0.284  0.788  1.0
  O  O18  1  0.132  0.370  0.104  1.0
  O  O19  1  0.541  0.740  0.698  1.0
  O  O20  1  0.274  0.639  0.438  1.0
  O  O21  1  0.193  0.870  0.317  1.0
  O  O22  1  0.810  0.118  0.177  1.0
  O  O23  1  0.150  0.349  0.604  1.0
  O  O24  1  0.229  0.934  0.563  1.0
  O  O25  1  0.359  0.662  0.913  1.0
  O  O26  1  0.702  0.378  0.103  1.0
  O  O27  1  0.756  0.084  0.446  1.0
  O  O28  1  0.851  0.671  0.407  1.0
  O  O29  1  0.179  0.865  0.808  1.0
  O  O30  1  0.806  0.149  0.688  1.0
  O  O31  1  0.740  0.393  0.572  1.0
  O  O32  1  0.468  0.254  0.289  1.0
  O  O33  1  0.899  0.618  0.900  1.0
  O  O34  1  0.549  0.718  0.210  1.0
  O  O35  1  0.251  0.913  0.054  1.0
[/CIF]
.
The crystal structure described by LiMnH4(SO5)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(10), one O(11), one O(18), and one O(19) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(16), one O(4), and one O(9) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(14), one O(15), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(12), one O(17), one O(19), one O(20), one O(6), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one O(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) and one O(4) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one O(11) and one O(17) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(17) atom. In the seventh H site, H(7) is bonded in a distorted linear geometry to one O(13) and one O(19) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(19) and one O(3) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(11), one O(3), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-49°. In the second S site, S(2) is bonded to one O(13), one O(5), one O(6), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. In the third S site, S(3) is bonded to one O(12), one O(15), one O(16), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-45°. In the fourth S site, S(4) is bonded to one O(10), one O(14), one O(18), and one O(20) atom to form SO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one H(8) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Li(2), one Mn(1), one H(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one S(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one H(2) and one S(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one S(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one H(4), and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one H(5), and one S(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one H(7), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one S(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Li(2) and one S(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one H(5), and one H(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one S(4) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one Li(1), one Mn(2), one H(7), and one H(8) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one S(4) atom. is represented by the CIF card [CIF]
data_LiMnH4(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   7.411
_cell_length_c   10.436
_cell_angle_alpha   101.526
_cell_angle_beta   97.888
_cell_angle_gamma   111.939
_symmetry_Int_Tables_number   1
_cell_volume   385.402
_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  0.662  0.609  0.035  1.0
  Li  Li1  1  0.846  0.703  0.621  1.0
  Mn  Mn2  1  0.499  0.022  0.750  1.0
  Mn  Mn3  1  0.508  0.992  0.250  1.0
  H  H4  1  0.622  0.397  0.802  1.0
  H  H5  1  0.325  0.296  0.714  1.0
  H  H6  1  0.398  0.651  0.616  1.0
  H  H7  1  0.485  0.686  0.775  1.0
  H  H8  1  0.548  0.325  0.223  1.0
  H  H9  1  0.569  0.340  0.381  1.0
  H  H10  1  0.663  0.710  0.291  1.0
  H  H11  1  0.376  0.597  0.189  1.0
  S  S12  1  0.850  0.250  0.079  1.0
  S  S13  1  0.143  0.774  0.431  1.0
  S  S14  1  0.863  0.249  0.573  1.0
  S  S15  1  0.176  0.761  0.923  1.0
  O  O16  1  0.747  0.110  0.941  1.0
  O  O17  1  0.448  0.284  0.788  1.0
  O  O18  1  0.132  0.370  0.104  1.0
  O  O19  1  0.541  0.740  0.698  1.0
  O  O20  1  0.274  0.639  0.438  1.0
  O  O21  1  0.193  0.870  0.317  1.0
  O  O22  1  0.810  0.118  0.177  1.0
  O  O23  1  0.150  0.349  0.604  1.0
  O  O24  1  0.229  0.934  0.563  1.0
  O  O25  1  0.359  0.662  0.913  1.0
  O  O26  1  0.702  0.378  0.103  1.0
  O  O27  1  0.756  0.084  0.446  1.0
  O  O28  1  0.851  0.671  0.407  1.0
  O  O29  1  0.179  0.865  0.808  1.0
  O  O30  1  0.806  0.149  0.688  1.0
  O  O31  1  0.740  0.393  0.572  1.0
  O  O32  1  0.468  0.254  0.289  1.0
  O  O33  1  0.899  0.618  0.900  1.0
  O  O34  1  0.549  0.718  0.210  1.0
  O  O35  1  0.251  0.913  0.054  1.0
[/CIF]
.