Li2Mn3(Si3O8)2 crystallizes in the triclinic P-1 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(4), one O(7), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(15), one O(5), and one O(6) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(3), one O(7), and two equivalent O(4) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 67-74°. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(2), one O(9), and two equivalent O(1) atoms to form MnO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(7), one O(9), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-65°. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Mn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 56-67°. In the third Si site, Si(3) is bonded to one O(11), one O(12), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the fourth Si site, Si(4) is bonded to one O(14), one O(15), one O(16), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(6)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 75°. In the fifth Si site, Si(5) is bonded to one O(12), one O(13), one O(15), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-64°. In the sixth Si site, Si(6) is bonded to one O(10), one O(13), one O(14), and one O(16) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 74°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mn(3), two equivalent Mn(2), and one Si(1) atom. In the second O site, O(2) is bonded to one Mn(2), two equivalent Mn(3), and one Si(2) atom to form distorted OMn3Si tetrahedra that share  a cornercorner with one O(10)LiMn2Si tetrahedra, corners with two equivalent O(7)LiMn2Si tetrahedra,  a cornercorner with one O(4)LiMn2Si trigonal pyramid, and  an edgeedge with one O(2)Mn3Si tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Mn(1), and one Si(2) atom to form distorted OLiMn2Si trigonal pyramids that share  a cornercorner with one O(10)LiMn2Si tetrahedra,  a cornercorner with one O(2)Mn3Si tetrahedra, corners with three equivalent O(7)LiMn2Si tetrahedra,  an edgeedge with one O(10)LiMn2Si tetrahedra, and  an edgeedge with one O(4)LiMn2Si trigonal pyramid. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Si(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Si(1), and one Si(3) atom. In the seventh O site, O(7) is bonded to one Li(1), one Mn(1), one Mn(3), and one Si(4) atom to form distorted OLiMn2Si tetrahedra that share corners with two equivalent O(10)LiMn2Si tetrahedra, corners with two equivalent O(2)Mn3Si tetrahedra, and corners with three equivalent O(4)LiMn2Si trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(3), and one Si(5) atom. In the tenth O site, O(10) is bonded to one Li(1), one Mn(1), one Mn(2), and one Si(6) atom to form distorted OLiMn2Si tetrahedra that share  a cornercorner with one O(2)Mn3Si tetrahedra, corners with two equivalent O(7)LiMn2Si tetrahedra,  a cornercorner with one O(4)LiMn2Si trigonal pyramid, and  an edgeedge with one O(4)LiMn2Si trigonal pyramid. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(2), one Si(3), and one Si(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Si(5) and one Si(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Si(4), and one Si(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Si(4), and one Si(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Si(4) and one Si(6) atom.
Li2Mn3(Si3O8)2 crystallizes in the triclinic P-1 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(4), one O(7), and two equivalent O(3) atoms. The Li(1)-O(10) bond length is 2.31 Å. The Li(1)-O(4) bond length is 2.50 Å. The Li(1)-O(7) bond length is 2.59 Å. There is one shorter (1.96 Å) and one longer (2.47 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(15), one O(5), and one O(6) atom. The Li(2)-O(12) bond length is 1.99 Å. The Li(2)-O(14) bond length is 2.31 Å. The Li(2)-O(15) bond length is 2.50 Å. The Li(2)-O(5) bond length is 2.18 Å. The Li(2)-O(6) bond length is 2.36 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(3), one O(7), and two equivalent O(4) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 67-74°. The Mn(1)-O(10) bond length is 2.25 Å. The Mn(1)-O(3) bond length is 2.18 Å. The Mn(1)-O(7) bond length is 2.26 Å. There is one shorter (2.13 Å) and one longer (2.18 Å) Mn(1)-O(4) bond length. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(2), one O(9), and two equivalent O(1) atoms to form MnO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The Mn(2)-O(10) bond length is 2.62 Å. The Mn(2)-O(11) bond length is 2.19 Å. The Mn(2)-O(2) bond length is 2.30 Å. The Mn(2)-O(9) bond length is 2.17 Å. There is one shorter (2.25 Å) and one longer (2.45 Å) Mn(2)-O(1) bond length. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(7), one O(9), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The Mn(3)-O(1) bond length is 2.29 Å. The Mn(3)-O(11) bond length is 2.19 Å. The Mn(3)-O(7) bond length is 2.44 Å. The Mn(3)-O(9) bond length is 2.22 Å. There is one shorter (2.22 Å) and one longer (2.37 Å) Mn(3)-O(2) bond length. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-65°. The Si(1)-O(1) bond length is 1.64 Å. The Si(1)-O(3) bond length is 1.61 Å. The Si(1)-O(5) bond length is 1.66 Å. The Si(1)-O(6) bond length is 1.67 Å. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Mn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 56-67°. The Si(2)-O(2) bond length is 1.64 Å. The Si(2)-O(4) bond length is 1.61 Å. The Si(2)-O(5) bond length is 1.65 Å. The Si(2)-O(8) bond length is 1.64 Å. In the third Si site, Si(3) is bonded to one O(11), one O(12), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-62°. The Si(3)-O(11) bond length is 1.61 Å. The Si(3)-O(12) bond length is 1.67 Å. The Si(3)-O(6) bond length is 1.64 Å. The Si(3)-O(8) bond length is 1.63 Å. In the fourth Si site, Si(4) is bonded to one O(14), one O(15), one O(16), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(6)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 75°. The Si(4)-O(14) bond length is 1.64 Å. The Si(4)-O(15) bond length is 1.65 Å. The Si(4)-O(16) bond length is 1.64 Å. The Si(4)-O(7) bond length is 1.62 Å. In the fifth Si site, Si(5) is bonded to one O(12), one O(13), one O(15), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-64°. The Si(5)-O(12) bond length is 1.67 Å. The Si(5)-O(13) bond length is 1.63 Å. The Si(5)-O(15) bond length is 1.64 Å. The Si(5)-O(9) bond length is 1.60 Å. In the sixth Si site, Si(6) is bonded to one O(10), one O(13), one O(14), and one O(16) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 74°. The Si(6)-O(10) bond length is 1.62 Å. The Si(6)-O(13) bond length is 1.64 Å. The Si(6)-O(14) bond length is 1.65 Å. The Si(6)-O(16) bond length is 1.64 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mn(3), two equivalent Mn(2), and one Si(1) atom. In the second O site, O(2) is bonded to one Mn(2), two equivalent Mn(3), and one Si(2) atom to form distorted OMn3Si tetrahedra that share  a cornercorner with one O(10)LiMn2Si tetrahedra, corners with two equivalent O(7)LiMn2Si tetrahedra,  a cornercorner with one O(4)LiMn2Si trigonal pyramid, and  an edgeedge with one O(2)Mn3Si tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Mn(1), and one Si(2) atom to form distorted OLiMn2Si trigonal pyramids that share  a cornercorner with one O(10)LiMn2Si tetrahedra,  a cornercorner with one O(2)Mn3Si tetrahedra, corners with three equivalent O(7)LiMn2Si tetrahedra,  an edgeedge with one O(10)LiMn2Si tetrahedra, and  an edgeedge with one O(4)LiMn2Si trigonal pyramid. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Si(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Si(1), and one Si(3) atom. In the seventh O site, O(7) is bonded to one Li(1), one Mn(1), one Mn(3), and one Si(4) atom to form distorted OLiMn2Si tetrahedra that share corners with two equivalent O(10)LiMn2Si tetrahedra, corners with two equivalent O(2)Mn3Si tetrahedra, and corners with three equivalent O(4)LiMn2Si trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(3), and one Si(5) atom. In the tenth O site, O(10) is bonded to one Li(1), one Mn(1), one Mn(2), and one Si(6) atom to form distorted OLiMn2Si tetrahedra that share  a cornercorner with one O(2)Mn3Si tetrahedra, corners with two equivalent O(7)LiMn2Si tetrahedra,  a cornercorner with one O(4)LiMn2Si trigonal pyramid, and  an edgeedge with one O(4)LiMn2Si trigonal pyramid. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(2), one Si(3), and one Si(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Si(5) and one Si(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Si(4), and one Si(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Si(4), and one Si(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Si(4) and one Si(6) atom.