Li5Fe4(Si3O10)2 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(19), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(7), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(5)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(12), one O(14), one O(5), and one O(7) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Si(5)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(18), one O(2), and one O(20) atom. In the fifth Li site, Li(5) is bonded to one O(13), one O(15), one O(17), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Si(3)O4 tetrahedra, corners with three equivalent Si(4)O4 tetrahedra, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(16), one O(5), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(15), one O(17), one O(2), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra, corners with three equivalent Si(4)O4 tetrahedra, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(13), one O(15), one O(19), one O(4), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, corners with three equivalent Si(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(14), one O(16), one O(20), one O(5), and one O(9) atom. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(10), one O(19), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  a cornercorner with one Fe(3)O5 trigonal bipyramid. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra, corners with three equivalent Fe(1)O5 trigonal bipyramids,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with three equivalent Li(3)O4 trigonal pyramids. In the third Si site, Si(3) is bonded to one O(10), one O(13), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and corners with three equivalent Fe(3)O5 trigonal bipyramids. In the fourth Si site, Si(4) is bonded to one O(11), one O(15), one O(17), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(6)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and corners with three equivalent Fe(2)O5 trigonal bipyramids. In the fifth Si site, Si(5) is bonded to one O(14), one O(16), one O(18), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(6)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Li(3)O4 trigonal pyramid, and corners with three equivalent Li(2)O4 trigonal pyramids. In the sixth Si site, Si(6) is bonded to one O(11), one O(18), one O(2), and one O(20) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one Si(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one Si(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(4), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Si(3) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Fe(1), and one Si(2) atom to form distorted OLi2FeSi trigonal pyramids that share  an edgeedge with one O(14)Li2FeSi tetrahedra and  an edgeedge with one O(16)LiFe2Si tetrahedra. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(5), one Fe(2), and one Si(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one Si(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Si(4) and one Si(6) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(5), one Fe(3), and one Si(3) atom. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(3), one Fe(4), and one Si(5) atom to form distorted OLi2FeSi tetrahedra that share corners with three equivalent O(16)LiFe2Si tetrahedra and  an edgeedge with one O(7)Li2FeSi trigonal pyramid. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(5), one Fe(2), one Fe(3), and one Si(4) atom. In the sixteenth O site, O(16) is bonded to one Li(2), one Fe(1), one Fe(4), and one Si(5) atom to form a mixture of corner and edge-sharing OLiFe2Si tetrahedra. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Li(5), one Fe(2), and one Si(4) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Si(5), and one Si(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one Si(1) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Li(4), one Fe(4), and one Si(6) atom.
Li5Fe4(Si3O10)2 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(19), one O(3), and one O(4) atom. The Li(1)-O(1) bond length is 2.34 Å. The Li(1)-O(10) bond length is 2.18 Å. The Li(1)-O(19) bond length is 2.08 Å. The Li(1)-O(3) bond length is 2.16 Å. The Li(1)-O(4) bond length is 2.32 Å. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(7), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(5)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Li(2)-O(14) bond length is 1.95 Å. The Li(2)-O(16) bond length is 2.05 Å. The Li(2)-O(7) bond length is 2.11 Å. The Li(2)-O(9) bond length is 1.90 Å. In the third Li site, Li(3) is bonded to one O(12), one O(14), one O(5), and one O(7) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Si(5)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Li(3)-O(12) bond length is 1.99 Å. The Li(3)-O(14) bond length is 1.98 Å. The Li(3)-O(5) bond length is 2.05 Å. The Li(3)-O(7) bond length is 2.01 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(18), one O(2), and one O(20) atom. The Li(4)-O(18) bond length is 2.18 Å. The Li(4)-O(2) bond length is 2.24 Å. The Li(4)-O(20) bond length is 1.97 Å. In the fifth Li site, Li(5) is bonded to one O(13), one O(15), one O(17), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Si(3)O4 tetrahedra, corners with three equivalent Si(4)O4 tetrahedra, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The Li(5)-O(13) bond length is 1.89 Å. The Li(5)-O(15) bond length is 2.21 Å. The Li(5)-O(17) bond length is 2.06 Å. The Li(5)-O(8) bond length is 1.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(16), one O(5), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Fe(1)-O(1) bond length is 1.94 Å. The Fe(1)-O(12) bond length is 1.94 Å. The Fe(1)-O(16) bond length is 2.12 Å. The Fe(1)-O(5) bond length is 1.97 Å. The Fe(1)-O(7) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded to one O(15), one O(17), one O(2), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra, corners with three equivalent Si(4)O4 tetrahedra, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The Fe(2)-O(15) bond length is 1.98 Å. The Fe(2)-O(17) bond length is 1.95 Å. The Fe(2)-O(2) bond length is 1.97 Å. The Fe(2)-O(6) bond length is 2.17 Å. The Fe(2)-O(8) bond length is 1.95 Å. In the third Fe site, Fe(3) is bonded to one O(13), one O(15), one O(19), one O(4), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, corners with three equivalent Si(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Fe(3)-O(13) bond length is 1.92 Å. The Fe(3)-O(15) bond length is 2.32 Å. The Fe(3)-O(19) bond length is 1.98 Å. The Fe(3)-O(4) bond length is 1.90 Å. The Fe(3)-O(6) bond length is 1.94 Å. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(14), one O(16), one O(20), one O(5), and one O(9) atom. The Fe(4)-O(14) bond length is 2.08 Å. The Fe(4)-O(16) bond length is 2.14 Å. The Fe(4)-O(20) bond length is 2.02 Å. The Fe(4)-O(5) bond length is 2.52 Å. The Fe(4)-O(9) bond length is 1.99 Å. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(10), one O(19), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  a cornercorner with one Fe(3)O5 trigonal bipyramid. The Si(1)-O(1) bond length is 1.62 Å. The Si(1)-O(10) bond length is 1.66 Å. The Si(1)-O(19) bond length is 1.62 Å. The Si(1)-O(3) bond length is 1.68 Å. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra, corners with three equivalent Fe(1)O5 trigonal bipyramids,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with three equivalent Li(3)O4 trigonal pyramids. The Si(2)-O(12) bond length is 1.64 Å. The Si(2)-O(3) bond length is 1.68 Å. The Si(2)-O(5) bond length is 1.66 Å. The Si(2)-O(7) bond length is 1.65 Å. In the third Si site, Si(3) is bonded to one O(10), one O(13), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and corners with three equivalent Fe(3)O5 trigonal bipyramids. The Si(3)-O(10) bond length is 1.66 Å. The Si(3)-O(13) bond length is 1.62 Å. The Si(3)-O(4) bond length is 1.63 Å. The Si(3)-O(6) bond length is 1.65 Å. In the fourth Si site, Si(4) is bonded to one O(11), one O(15), one O(17), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(6)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and corners with three equivalent Fe(2)O5 trigonal bipyramids. The Si(4)-O(11) bond length is 1.63 Å. The Si(4)-O(15) bond length is 1.66 Å. The Si(4)-O(17) bond length is 1.65 Å. The Si(4)-O(8) bond length is 1.64 Å. In the fifth Si site, Si(5) is bonded to one O(14), one O(16), one O(18), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(6)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Li(3)O4 trigonal pyramid, and corners with three equivalent Li(2)O4 trigonal pyramids. The Si(5)-O(14) bond length is 1.64 Å. The Si(5)-O(16) bond length is 1.67 Å. The Si(5)-O(18) bond length is 1.69 Å. The Si(5)-O(9) bond length is 1.62 Å. In the sixth Si site, Si(6) is bonded to one O(11), one O(18), one O(2), and one O(20) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The Si(6)-O(11) bond length is 1.66 Å. The Si(6)-O(18) bond length is 1.67 Å. The Si(6)-O(2) bond length is 1.64 Å. The Si(6)-O(20) bond length is 1.60 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one Si(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one Si(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(4), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Si(3) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Fe(1), and one Si(2) atom to form distorted OLi2FeSi trigonal pyramids that share  an edgeedge with one O(14)Li2FeSi tetrahedra and  an edgeedge with one O(16)LiFe2Si tetrahedra. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(5), one Fe(2), and one Si(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one Si(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Si(4) and one Si(6) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(5), one Fe(3), and one Si(3) atom. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(3), one Fe(4), and one Si(5) atom to form distorted OLi2FeSi tetrahedra that share corners with three equivalent O(16)LiFe2Si tetrahedra and  an edgeedge with one O(7)Li2FeSi trigonal pyramid. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(5), one Fe(2), one Fe(3), and one Si(4) atom. In the sixteenth O site, O(16) is bonded to one Li(2), one Fe(1), one Fe(4), and one Si(5) atom to form a mixture of corner and edge-sharing OLiFe2Si tetrahedra. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Li(5), one Fe(2), and one Si(4) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Si(5), and one Si(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one Si(1) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Li(4), one Fe(4), and one Si(6) atom.