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 5-coordinate geometry to one O(10), one O(11), one O(18), one O(19), and one O(20) 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(18) and 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 distorted bent 150 degrees geometry to one O(10) and one O(4) atom. In the fifth H site, H(5) is bonded in a distorted linear 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 distorted 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 36-47°. 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 47-49°. 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 42-47°. 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 46-53°. 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 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 bent 120 degrees geometry to one Mn(2) and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted 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 distorted 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 non-coplanar geometry to one Li(2), one H(7), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar 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 120 degrees geometry to one Mn(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted 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 T-shaped geometry to one Li(1), one H(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 3-coordinate geometry to one Li(1), one Mn(2), and one S(4) atom.
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 5-coordinate geometry to one O(10), one O(11), one O(18), one O(19), and one O(20) atom. The Li(1)-O(10) bond length is 2.48 Å. The Li(1)-O(11) bond length is 2.28 Å. The Li(1)-O(18) bond length is 2.27 Å. The Li(1)-O(19) bond length is 2.28 Å. The Li(1)-O(20) bond length is 2.47 Å. 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. The Li(2)-O(13) bond length is 2.24 Å. The Li(2)-O(14) bond length is 2.47 Å. The Li(2)-O(16) bond length is 2.35 Å. The Li(2)-O(4) bond length is 2.27 Å. The Li(2)-O(9) bond length is 2.47 Å. 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. The Mn(1)-O(1) bond length is 2.14 Å. The Mn(1)-O(14) bond length is 1.98 Å. The Mn(1)-O(15) bond length is 1.91 Å. The Mn(1)-O(2) bond length is 1.95 Å. The Mn(1)-O(4) bond length is 2.05 Å. The Mn(1)-O(9) bond length is 2.19 Å. 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. The Mn(2)-O(12) bond length is 2.16 Å. The Mn(2)-O(17) bond length is 1.95 Å. The Mn(2)-O(19) bond length is 2.03 Å. The Mn(2)-O(20) bond length is 2.25 Å. The Mn(2)-O(6) bond length is 1.96 Å. The Mn(2)-O(7) bond length is 1.93 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(18) and one O(2) atom. The H(1)-O(18) bond length is 1.69 Å. The H(1)-O(2) bond length is 1.00 Å. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one O(8) atom. The H(2)-O(2) bond length is 1.02 Å. The H(2)-O(8) bond length is 1.56 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(4) atom. The H(3)-O(4) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a distorted bent 150 degrees geometry to one O(10) and one O(4) atom. The H(4)-O(10) bond length is 1.60 Å. The H(4)-O(4) bond length is 1.02 Å. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(11) and one O(17) atom. The H(5)-O(11) bond length is 1.55 Å. The H(5)-O(17) bond length is 1.03 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(17) atom. The H(6)-O(17) bond length is 0.99 Å. In the seventh H site, H(7) is bonded in a distorted linear geometry to one O(13) and one O(19) atom. The H(7)-O(13) bond length is 1.61 Å. The H(7)-O(19) bond length is 1.02 Å. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one O(19) and one O(3) atom. The H(8)-O(19) bond length is 1.01 Å. The H(8)-O(3) bond length is 1.64 Å. 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 36-47°. The S(1)-O(1) bond length is 1.48 Å. The S(1)-O(11) bond length is 1.49 Å. The S(1)-O(3) bond length is 1.45 Å. The S(1)-O(7) bond length is 1.56 Å. 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 47-49°. The S(2)-O(13) bond length is 1.49 Å. The S(2)-O(5) bond length is 1.46 Å. The S(2)-O(6) bond length is 1.53 Å. The S(2)-O(9) bond length is 1.50 Å. 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 42-47°. The S(3)-O(12) bond length is 1.48 Å. The S(3)-O(15) bond length is 1.55 Å. The S(3)-O(16) bond length is 1.47 Å. The S(3)-O(8) bond length is 1.47 Å. 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 46-53°. The S(4)-O(10) bond length is 1.48 Å. The S(4)-O(14) bond length is 1.55 Å. The S(4)-O(18) bond length is 1.47 Å. The S(4)-O(20) bond length is 1.48 Å. 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 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 bent 120 degrees geometry to one Mn(2) and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted 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 distorted 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 non-coplanar geometry to one Li(2), one H(7), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar 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 120 degrees geometry to one Mn(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted 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 T-shaped geometry to one Li(1), one H(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 3-coordinate geometry to one Li(1), one Mn(2), and one S(4) atom.