Li2Fe(SiO3)2 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(12), one O(3), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(12), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(9) atom. There are four 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(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. In the fourth Si site, Si(4) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Si(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one Si(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Si(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Si(2), and one Si(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Si(1), and one Si(3) atom to form OLi2Si2 tetrahedra that share  a cornercorner with one O(10)Li2FeSi tetrahedra, corners with two equivalent O(9)Li2FeSi tetrahedra, corners with two equivalent O(11)Li3Si tetrahedra, and corners with two equivalent O(12)Li3Si tetrahedra. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Si(2), and one Si(4) atom to form OLi2Si2 tetrahedra that share  a cornercorner with one O(9)Li2FeSi tetrahedra, corners with two equivalent O(10)Li2FeSi tetrahedra, corners with two equivalent O(11)Li3Si tetrahedra, and corners with two equivalent O(12)Li3Si tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Fe(2), and one Si(3) atom to form distorted OLi2FeSi tetrahedra that share  a cornercorner with one O(8)Li2Si2 tetrahedra, corners with two equivalent O(7)Li2Si2 tetrahedra, corners with two equivalent O(11)Li3Si tetrahedra, and corners with two equivalent O(12)Li3Si tetrahedra. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Fe(1), and one Si(4) atom to form distorted OLi2FeSi tetrahedra that share  a cornercorner with one O(7)Li2Si2 tetrahedra, corners with two equivalent O(8)Li2Si2 tetrahedra, corners with two equivalent O(11)Li3Si tetrahedra, and corners with two equivalent O(12)Li3Si tetrahedra. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Li(4), and one Si(3) atom to form distorted OLi3Si tetrahedra that share corners with two equivalent O(10)Li2FeSi tetrahedra, corners with two equivalent O(9)Li2FeSi tetrahedra, corners with two equivalent O(7)Li2Si2 tetrahedra, corners with two equivalent O(8)Li2Si2 tetrahedra, and corners with two equivalent O(12)Li3Si tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Li(4), and one Si(4) atom to form distorted OLi3Si tetrahedra that share corners with two equivalent O(10)Li2FeSi tetrahedra, corners with two equivalent O(9)Li2FeSi tetrahedra, corners with two equivalent O(7)Li2Si2 tetrahedra, corners with two equivalent O(8)Li2Si2 tetrahedra, and corners with two equivalent O(11)Li3Si tetrahedra.
Li2Fe(SiO3)2 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(12), one O(3), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The Li(1)-O(12) bond length is 1.94 Å. The Li(1)-O(3) bond length is 1.91 Å. The Li(1)-O(7) bond length is 2.15 Å. The Li(1)-O(9) bond length is 2.00 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. The Li(2)-O(10) bond length is 1.99 Å. The Li(2)-O(11) bond length is 1.94 Å. The Li(2)-O(4) bond length is 1.91 Å. The Li(2)-O(8) bond length is 2.15 Å. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. The Li(3)-O(11) bond length is 2.01 Å. The Li(3)-O(12) bond length is 2.01 Å. The Li(3)-O(8) bond length is 2.18 Å. The Li(3)-O(9) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(12), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. The Li(4)-O(10) bond length is 2.04 Å. The Li(4)-O(11) bond length is 2.01 Å. The Li(4)-O(12) bond length is 2.01 Å. The Li(4)-O(7) bond length is 2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. The Fe(1)-O(1) bond length is 1.92 Å. The Fe(1)-O(10) bond length is 2.11 Å. The Fe(1)-O(4) bond length is 2.01 Å. The Fe(1)-O(6) bond length is 2.39 Å. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(9) atom. The Fe(2)-O(2) bond length is 1.92 Å. The Fe(2)-O(3) bond length is 2.02 Å. The Fe(2)-O(5) bond length is 2.38 Å. The Fe(2)-O(9) bond length is 2.10 Å. There are four 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(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The Si(1)-O(1) bond length is 1.60 Å. The Si(1)-O(3) bond length is 1.61 Å. The Si(1)-O(5) bond length is 1.69 Å. The Si(1)-O(7) bond length is 1.71 Å. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. The Si(2)-O(2) bond length is 1.60 Å. The Si(2)-O(4) bond length is 1.61 Å. The Si(2)-O(6) bond length is 1.69 Å. The Si(2)-O(8) bond length is 1.71 Å. In the third Si site, Si(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. The Si(3)-O(11) bond length is 1.61 Å. The Si(3)-O(5) bond length is 1.68 Å. The Si(3)-O(7) bond length is 1.69 Å. The Si(3)-O(9) bond length is 1.63 Å. In the fourth Si site, Si(4) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The Si(4)-O(10) bond length is 1.63 Å. The Si(4)-O(12) bond length is 1.61 Å. The Si(4)-O(6) bond length is 1.68 Å. The Si(4)-O(8) bond length is 1.69 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Si(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one Si(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Si(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Si(2), and one Si(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Si(1), and one Si(3) atom to form OLi2Si2 tetrahedra that share  a cornercorner with one O(10)Li2FeSi tetrahedra, corners with two equivalent O(9)Li2FeSi tetrahedra, corners with two equivalent O(11)Li3Si tetrahedra, and corners with two equivalent O(12)Li3Si tetrahedra. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Si(2), and one Si(4) atom to form OLi2Si2 tetrahedra that share  a cornercorner with one O(9)Li2FeSi tetrahedra, corners with two equivalent O(10)Li2FeSi tetrahedra, corners with two equivalent O(11)Li3Si tetrahedra, and corners with two equivalent O(12)Li3Si tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Fe(2), and one Si(3) atom to form distorted OLi2FeSi tetrahedra that share  a cornercorner with one O(8)Li2Si2 tetrahedra, corners with two equivalent O(7)Li2Si2 tetrahedra, corners with two equivalent O(11)Li3Si tetrahedra, and corners with two equivalent O(12)Li3Si tetrahedra. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Fe(1), and one Si(4) atom to form distorted OLi2FeSi tetrahedra that share  a cornercorner with one O(7)Li2Si2 tetrahedra, corners with two equivalent O(8)Li2Si2 tetrahedra, corners with two equivalent O(11)Li3Si tetrahedra, and corners with two equivalent O(12)Li3Si tetrahedra. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Li(4), and one Si(3) atom to form distorted OLi3Si tetrahedra that share corners with two equivalent O(10)Li2FeSi tetrahedra, corners with two equivalent O(9)Li2FeSi tetrahedra, corners with two equivalent O(7)Li2Si2 tetrahedra, corners with two equivalent O(8)Li2Si2 tetrahedra, and corners with two equivalent O(12)Li3Si tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Li(4), and one Si(4) atom to form distorted OLi3Si tetrahedra that share corners with two equivalent O(10)Li2FeSi tetrahedra, corners with two equivalent O(9)Li2FeSi tetrahedra, corners with two equivalent O(7)Li2Si2 tetrahedra, corners with two equivalent O(8)Li2Si2 tetrahedra, and corners with two equivalent O(11)Li3Si tetrahedra.