Li2FeSi3O8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Fe(1), one O(12), one O(14), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one O(10), one O(14), and one O(16) atom. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one O(14), one O(15), one O(16), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Li(2), one O(10), one O(12), and one O(15) atom. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one O(14), one O(16), one O(3), and one O(9) atom. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to one O(11), one O(2), one O(5), and one O(7) atom. In the third Si site, Si(3) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(4), and one O(9) atom. In the fourth Si site, Si(4) is bonded in a 2-coordinate geometry to one O(10), one O(14), one O(5), and one O(8) atom. In the fifth Si site, Si(5) is bonded in a distorted single-bond geometry to one O(11), one O(13), one O(15), and one O(8) atom. In the sixth Si site, Si(6) is bonded in a 4-coordinate geometry to one O(12), one O(16), one O(4), and one O(6) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Si(1) and one Si(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(2) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Si(3) and one Si(6) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Si(2) and one Si(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Si(1), and one Si(6) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(1) and one Si(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one Si(4), and one Si(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Si(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Si(2) and one Si(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Si(6) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Si(3) and one Si(5) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Fe(2), and one Si(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Si(5) atom. In the sixteenth O site, O(16) is bonded in a distorted tetrahedral geometry to one Li(3), one Li(4), one Fe(2), and one Si(6) atom.
Li2FeSi3O8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one O(7) atom. The Li(1)-O(7) bond length is 1.58 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Fe(1), one O(12), one O(14), one O(6), and one O(9) atom. The Li(2)-Fe(1) bond length is 2.30 Å. The Li(2)-O(12) bond length is 2.16 Å. The Li(2)-O(14) bond length is 2.01 Å. The Li(2)-O(6) bond length is 2.38 Å. The Li(2)-O(9) bond length is 2.30 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one O(10), one O(14), and one O(16) atom. The Li(3)-O(10) bond length is 1.98 Å. The Li(3)-O(14) bond length is 2.57 Å. The Li(3)-O(16) bond length is 2.10 Å. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one O(14), one O(15), one O(16), and one O(8) atom. The Li(4)-O(14) bond length is 2.38 Å. The Li(4)-O(15) bond length is 1.77 Å. The Li(4)-O(16) bond length is 2.40 Å. The Li(4)-O(8) bond length is 2.31 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Li(2), one O(10), one O(12), and one O(15) atom. The Fe(1)-O(10) bond length is 2.28 Å. The Fe(1)-O(12) bond length is 1.97 Å. The Fe(1)-O(15) bond length is 1.85 Å. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one O(14), one O(16), one O(3), and one O(9) atom. The Fe(2)-O(14) bond length is 2.75 Å. The Fe(2)-O(16) bond length is 1.84 Å. The Fe(2)-O(3) bond length is 1.41 Å. The Fe(2)-O(9) bond length is 2.12 Å. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. The Si(1)-O(1) bond length is 2.03 Å. The Si(1)-O(2) bond length is 1.35 Å. The Si(1)-O(3) bond length is 1.48 Å. The Si(1)-O(6) bond length is 2.16 Å. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to one O(11), one O(2), one O(5), and one O(7) atom. The Si(2)-O(11) bond length is 1.56 Å. The Si(2)-O(2) bond length is 2.27 Å. The Si(2)-O(5) bond length is 1.62 Å. The Si(2)-O(7) bond length is 1.63 Å. In the third Si site, Si(3) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(4), and one O(9) atom. The Si(3)-O(1) bond length is 1.37 Å. The Si(3)-O(13) bond length is 2.12 Å. The Si(3)-O(4) bond length is 1.51 Å. The Si(3)-O(9) bond length is 2.14 Å. In the fourth Si site, Si(4) is bonded in a 2-coordinate geometry to one O(10), one O(14), one O(5), and one O(8) atom. The Si(4)-O(10) bond length is 1.31 Å. The Si(4)-O(14) bond length is 2.02 Å. The Si(4)-O(5) bond length is 1.44 Å. The Si(4)-O(8) bond length is 2.32 Å. In the fifth Si site, Si(5) is bonded in a distorted single-bond geometry to one O(11), one O(13), one O(15), and one O(8) atom. The Si(5)-O(11) bond length is 1.84 Å. The Si(5)-O(13) bond length is 2.27 Å. The Si(5)-O(15) bond length is 1.13 Å. The Si(5)-O(8) bond length is 1.71 Å. In the sixth Si site, Si(6) is bonded in a 4-coordinate geometry to one O(12), one O(16), one O(4), and one O(6) atom. The Si(6)-O(12) bond length is 2.03 Å. The Si(6)-O(16) bond length is 1.70 Å. The Si(6)-O(4) bond length is 1.31 Å. The Si(6)-O(6) bond length is 2.06 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Si(1) and one Si(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(2) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Si(3) and one Si(6) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Si(2) and one Si(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Si(1), and one Si(6) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(1) and one Si(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one Si(4), and one Si(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Si(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Si(2) and one Si(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Si(6) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Si(3) and one Si(5) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Fe(2), and one Si(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Si(5) atom. In the sixteenth O site, O(16) is bonded in a distorted tetrahedral geometry to one Li(3), one Li(4), one Fe(2), and one Si(6) atom.