Li4Fe3(SiO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(2), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and corners with three equivalent Si(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(4), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, and corners with three equivalent Si(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(10), one O(5), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and corners with three equivalent Si(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and corners with three equivalent Si(1)O4 tetrahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and corners with three equivalent Li(4)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(4), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with three equivalent Li(1)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(12), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and corners with three equivalent Li(2)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with three equivalent Li(4)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(11), one O(12), one O(4), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and corners with three equivalent Li(2)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(1), one O(10), one O(5), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(3), and one Si(3) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(2), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(2), and one Si(2) atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Li(3), one Fe(1), and one Si(3) atom. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Fe(1), and one Si(1) atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Li(4), one Fe(2), and one Si(1) atom. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Fe(1), and one Si(3) atom to form corner-sharing OLi2FeSi tetrahedra. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(3), and one Si(2) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Li(3), one Fe(3), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one Si(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Fe(3), and one Si(2) atom to form corner-sharing OLi2FeSi tetrahedra.
Li4Fe3(SiO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(2), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and corners with three equivalent Si(2)O4 tetrahedra. The Li(1)-O(11) bond length is 1.92 Å. The Li(1)-O(12) bond length is 2.18 Å. The Li(1)-O(2) bond length is 1.93 Å. The Li(1)-O(4) bond length is 2.03 Å. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(4), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, and corners with three equivalent Si(2)O4 tetrahedra. The Li(2)-O(1) bond length is 2.01 Å. The Li(2)-O(12) bond length is 2.04 Å. The Li(2)-O(4) bond length is 1.98 Å. The Li(2)-O(9) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(10), one O(5), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and corners with three equivalent Si(3)O4 tetrahedra. The Li(3)-O(10) bond length is 1.94 Å. The Li(3)-O(5) bond length is 1.95 Å. The Li(3)-O(6) bond length is 2.00 Å. The Li(3)-O(8) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and corners with three equivalent Si(1)O4 tetrahedra. The Li(4)-O(3) bond length is 1.93 Å. The Li(4)-O(6) bond length is 2.05 Å. The Li(4)-O(7) bond length is 1.86 Å. The Li(4)-O(8) bond length is 2.08 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and corners with three equivalent Li(4)O4 tetrahedra. The Fe(1)-O(3) bond length is 1.88 Å. The Fe(1)-O(5) bond length is 1.93 Å. The Fe(1)-O(6) bond length is 1.93 Å. The Fe(1)-O(8) bond length is 1.97 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(4), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with three equivalent Li(1)O4 tetrahedra. The Fe(2)-O(11) bond length is 2.07 Å. The Fe(2)-O(2) bond length is 2.03 Å. The Fe(2)-O(4) bond length is 2.14 Å. The Fe(2)-O(7) bond length is 2.02 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(12), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and corners with three equivalent Li(2)O4 tetrahedra. The Fe(3)-O(1) bond length is 1.93 Å. The Fe(3)-O(10) bond length is 1.93 Å. The Fe(3)-O(12) bond length is 1.93 Å. The Fe(3)-O(9) bond length is 1.89 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with three equivalent Li(4)O4 tetrahedra. The Si(1)-O(2) bond length is 1.62 Å. The Si(1)-O(3) bond length is 1.68 Å. The Si(1)-O(6) bond length is 1.72 Å. The Si(1)-O(7) bond length is 1.62 Å. In the second Si site, Si(2) is bonded to one O(11), one O(12), one O(4), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and corners with three equivalent Li(2)O4 tetrahedra. The Si(2)-O(11) bond length is 1.63 Å. The Si(2)-O(12) bond length is 1.70 Å. The Si(2)-O(4) bond length is 1.64 Å. The Si(2)-O(9) bond length is 1.69 Å. In the third Si site, Si(3) is bonded to one O(1), one O(10), one O(5), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. The Si(3)-O(1) bond length is 1.64 Å. The Si(3)-O(10) bond length is 1.65 Å. The Si(3)-O(5) bond length is 1.66 Å. The Si(3)-O(8) bond length is 1.68 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(3), and one Si(3) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(2), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(2), and one Si(2) atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Li(3), one Fe(1), and one Si(3) atom. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Fe(1), and one Si(1) atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Li(4), one Fe(2), and one Si(1) atom. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Fe(1), and one Si(3) atom to form corner-sharing OLi2FeSi tetrahedra. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(3), and one Si(2) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Li(3), one Fe(3), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one Si(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Fe(3), and one Si(2) atom to form corner-sharing OLi2FeSi tetrahedra.