Li2Mn2P4H3O16 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 77°. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(16), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 76°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(15), one O(2), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(14), one O(16), one O(3), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(16), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-55°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-47°. In the third P site, P(3) is bonded to one O(11), one O(14), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-47°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(13), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-55°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a linear geometry to one O(11) and one O(6) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(2), and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one P(1) and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one P(2), and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(3), and one H(3) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2), one Mn(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one P(4) and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(1) atom.
Li2Mn2P4H3O16 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 77°. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(10) bond length is 1.92 Å. The Li(1)-O(11) bond length is 2.28 Å. The Li(1)-O(5) bond length is 2.00 Å. The Li(1)-O(6) bond length is 1.96 Å. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(16), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 76°. The Li(2)-O(11) bond length is 2.00 Å. The Li(2)-O(12) bond length is 1.98 Å. The Li(2)-O(16) bond length is 2.05 Å. The Li(2)-O(6) bond length is 2.22 Å. The Li(2)-O(7) bond length is 1.91 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(15), one O(2), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The Mn(1)-O(10) bond length is 2.24 Å. The Mn(1)-O(15) bond length is 1.90 Å. The Mn(1)-O(2) bond length is 1.90 Å. The Mn(1)-O(7) bond length is 2.23 Å. The Mn(1)-O(8) bond length is 2.01 Å. The Mn(1)-O(9) bond length is 2.00 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(14), one O(16), one O(3), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The Mn(2)-O(1) bond length is 2.01 Å. The Mn(2)-O(12) bond length is 1.93 Å. The Mn(2)-O(14) bond length is 1.97 Å. The Mn(2)-O(16) bond length is 2.01 Å. The Mn(2)-O(3) bond length is 1.94 Å. The Mn(2)-O(5) bond length is 1.96 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(16), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-55°. The P(1)-O(15) bond length is 1.52 Å. The P(1)-O(16) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.58 Å. The P(1)-O(7) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-47°. The P(2)-O(12) bond length is 1.57 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(11), one O(14), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-47°. The P(3)-O(11) bond length is 1.60 Å. The P(3)-O(14) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.55 Å. The P(3)-O(8) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(13), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-55°. The P(4)-O(1) bond length is 1.56 Å. The P(4)-O(10) bond length is 1.53 Å. The P(4)-O(13) bond length is 1.59 Å. The P(4)-O(2) bond length is 1.52 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. The H(2)-O(13) bond length is 0.98 Å. In the third H site, H(3) is bonded in a linear geometry to one O(11) and one O(6) atom. The H(3)-O(11) bond length is 1.05 Å. The H(3)-O(6) bond length is 1.49 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(2), and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one P(1) and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one P(2), and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(3), and one H(3) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2), one Mn(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one P(4) and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(1) atom.