Li2FeSi3O8 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(13), and one O(15) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(14), one O(16), and one O(2) atom. In the third Li site, Li(3) is bonded in a T-shaped geometry to one O(17), one O(23), and one O(28) atom. In the fourth Li site, Li(4) is bonded in a T-shaped geometry to one O(18), one O(24), and one O(27) atom. In the fifth Li site, Li(5,6) is bonded in a trigonal non-coplanar geometry to one O(19), one O(31), and one O(5) atom. In the sixth Li site, Li(7) is bonded in a 4-coordinate geometry to one O(27), one O(29), one O(31), and one O(9) atom. In the seventh Li site, Li(8) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(30), and one O(32) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(20), one O(24), and one O(29) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(11)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, and  a cornercorner with one Si(9)O4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(17), one O(27), one O(31), and one O(5) atom. In the third Fe site, Fe(3) is bonded to one O(13), one O(19), one O(23), and one O(30) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(10)O4 tetrahedra,  a cornercorner with one Si(12)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(7)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one O(18), one O(28), one O(32), and one O(6) atom. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(12), one O(2), one O(3), and one O(5) atom to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(11), one O(4), and one O(6) atom to form corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to one O(13), one O(22), one O(4), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(10)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(7)O4 tetrahedra. In the fourth Si site, Si(4) is bonded to one O(10), one O(14), one O(21), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, and  a cornercorner with one Si(9)O4 tetrahedra. In the fifth Si site, Si(5) is bonded to one O(1), one O(17), one O(25), and one O(7) atom to form corner-sharing SiO4 tetrahedra. In the sixth Si site, Si(6) is bonded to one O(18), one O(2), one O(26), and one O(8) atom to form corner-sharing SiO4 tetrahedra. In the seventh Si site, Si(7) is bonded to one O(15), one O(19), one O(27), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(9)O4 tetrahedra. In the eighth Si site, Si(8) is bonded to one O(10), one O(16), one O(20), and one O(28) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(10)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. In the ninth Si site, Si(9) is bonded to one O(15), one O(21), one O(25), and one O(29) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(7)O4 tetrahedra. In the tenth Si site, Si(10) is bonded to one O(16), one O(22), one O(26), and one O(30) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, and  a cornercorner with one Si(8)O4 tetrahedra. In the eleventh Si site, Si(11) is bonded to one O(12), one O(24), one O(31), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. In the twelfth Si site, Si(12) is bonded to one O(11), one O(23), one O(32), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Si(2), and one Si(5) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(2), one Si(1), and one Si(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Si(2) and one Si(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(5,6); one Fe(2); and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(5,6); one Fe(4); and one Si(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Si(12) and one Si(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Si(11) and one Si(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(7), one Si(3), and one Si(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(8), one Si(4), and one Si(8) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Si(12) and one Si(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(11) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(4) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Li(1), one Si(7), and one Si(9) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Li(2), one Si(10), and one Si(8) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Si(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one Si(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(5,6); one Fe(3); and one Si(7) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(5,6); one Fe(1); and one Si(8) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Si(4) and one Si(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Si(10) and one Si(3) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(3), and one Si(12) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Fe(1), and one Si(11) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one Si(5) and one Si(9) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 150 degrees geometry to one Si(10) and one Si(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(7), one Fe(2), and one Si(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(8), one Fe(4), and one Si(8) atom. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal planar geometry to one Li(7), one Fe(1), and one Si(9) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal planar geometry to one Li(8), one Fe(3), and one Si(10) atom. In the thirty-first O site, O(31) is bonded in a distorted trigonal pyramidal geometry to one Li(5,6); one Li(7); one Fe(2); and one Si(11) atom. In the thirty-second O site, O(32) is bonded in a distorted trigonal pyramidal geometry to one Li(5,6); one Li(8); one Fe(4); and one Si(12) atom.
Li2FeSi3O8 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(13), and one O(15) atom. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(13) bond length is 1.92 Å. The Li(1)-O(15) bond length is 2.12 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(14), one O(16), and one O(2) atom. The Li(2)-O(14) bond length is 1.92 Å. The Li(2)-O(16) bond length is 2.12 Å. The Li(2)-O(2) bond length is 2.04 Å. In the third Li site, Li(3) is bonded in a T-shaped geometry to one O(17), one O(23), and one O(28) atom. The Li(3)-O(17) bond length is 2.05 Å. The Li(3)-O(23) bond length is 2.02 Å. The Li(3)-O(28) bond length is 1.93 Å. In the fourth Li site, Li(4) is bonded in a T-shaped geometry to one O(18), one O(24), and one O(27) atom. The Li(4)-O(18) bond length is 2.05 Å. The Li(4)-O(24) bond length is 2.02 Å. The Li(4)-O(27) bond length is 1.94 Å. In the fifth Li site, Li(5,6) is bonded in a trigonal non-coplanar geometry to one O(19), one O(31), and one O(5) atom. The Li(5,6)-O(19) bond length is 1.97 Å. The Li(5,6)-O(31) bond length is 2.04 Å. The Li(5,6)-O(5) bond length is 2.03 Å. In the sixth Li site, Li(7) is bonded in a 4-coordinate geometry to one O(27), one O(29), one O(31), and one O(9) atom. The Li(7)-O(27) bond length is 2.34 Å. The Li(7)-O(29) bond length is 2.04 Å. The Li(7)-O(31) bond length is 2.05 Å. The Li(7)-O(9) bond length is 2.13 Å. In the seventh Li site, Li(8) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(30), and one O(32) atom. The Li(8)-O(10) bond length is 2.13 Å. The Li(8)-O(28) bond length is 2.34 Å. The Li(8)-O(30) bond length is 2.04 Å. The Li(8)-O(32) bond length is 2.05 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(20), one O(24), and one O(29) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(11)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, and  a cornercorner with one Si(9)O4 tetrahedra. The Fe(1)-O(14) bond length is 2.02 Å. The Fe(1)-O(20) bond length is 1.99 Å. The Fe(1)-O(24) bond length is 1.99 Å. The Fe(1)-O(29) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(17), one O(27), one O(31), and one O(5) atom. The Fe(2)-O(17) bond length is 2.04 Å. The Fe(2)-O(27) bond length is 2.24 Å. The Fe(2)-O(31) bond length is 2.09 Å. The Fe(2)-O(5) bond length is 2.00 Å. In the third Fe site, Fe(3) is bonded to one O(13), one O(19), one O(23), and one O(30) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(10)O4 tetrahedra,  a cornercorner with one Si(12)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(7)O4 tetrahedra. The Fe(3)-O(13) bond length is 2.01 Å. The Fe(3)-O(19) bond length is 1.99 Å. The Fe(3)-O(23) bond length is 1.99 Å. The Fe(3)-O(30) bond length is 1.99 Å. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one O(18), one O(28), one O(32), and one O(6) atom. The Fe(4)-O(18) bond length is 2.04 Å. The Fe(4)-O(28) bond length is 2.24 Å. The Fe(4)-O(32) bond length is 2.09 Å. The Fe(4)-O(6) bond length is 2.00 Å. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(12), one O(2), one O(3), and one O(5) atom to form corner-sharing SiO4 tetrahedra. The Si(1)-O(12) bond length is 1.64 Å. The Si(1)-O(2) bond length is 1.67 Å. The Si(1)-O(3) bond length is 1.65 Å. The Si(1)-O(5) bond length is 1.61 Å. In the second Si site, Si(2) is bonded to one O(1), one O(11), one O(4), and one O(6) atom to form corner-sharing SiO4 tetrahedra. The Si(2)-O(1) bond length is 1.67 Å. The Si(2)-O(11) bond length is 1.64 Å. The Si(2)-O(4) bond length is 1.65 Å. The Si(2)-O(6) bond length is 1.61 Å. In the third Si site, Si(3) is bonded to one O(13), one O(22), one O(4), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(10)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(7)O4 tetrahedra. The Si(3)-O(13) bond length is 1.61 Å. The Si(3)-O(22) bond length is 1.65 Å. The Si(3)-O(4) bond length is 1.64 Å. The Si(3)-O(9) bond length is 1.66 Å. In the fourth Si site, Si(4) is bonded to one O(10), one O(14), one O(21), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, and  a cornercorner with one Si(9)O4 tetrahedra. The Si(4)-O(10) bond length is 1.66 Å. The Si(4)-O(14) bond length is 1.61 Å. The Si(4)-O(21) bond length is 1.65 Å. The Si(4)-O(3) bond length is 1.64 Å. In the fifth Si site, Si(5) is bonded to one O(1), one O(17), one O(25), and one O(7) atom to form corner-sharing SiO4 tetrahedra. The Si(5)-O(1) bond length is 1.67 Å. The Si(5)-O(17) bond length is 1.60 Å. The Si(5)-O(25) bond length is 1.64 Å. The Si(5)-O(7) bond length is 1.66 Å. In the sixth Si site, Si(6) is bonded to one O(18), one O(2), one O(26), and one O(8) atom to form corner-sharing SiO4 tetrahedra. The Si(6)-O(18) bond length is 1.60 Å. The Si(6)-O(2) bond length is 1.67 Å. The Si(6)-O(26) bond length is 1.64 Å. The Si(6)-O(8) bond length is 1.66 Å. In the seventh Si site, Si(7) is bonded to one O(15), one O(19), one O(27), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(9)O4 tetrahedra. The Si(7)-O(15) bond length is 1.69 Å. The Si(7)-O(19) bond length is 1.61 Å. The Si(7)-O(27) bond length is 1.61 Å. The Si(7)-O(9) bond length is 1.68 Å. In the eighth Si site, Si(8) is bonded to one O(10), one O(16), one O(20), and one O(28) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(10)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The Si(8)-O(10) bond length is 1.68 Å. The Si(8)-O(16) bond length is 1.69 Å. The Si(8)-O(20) bond length is 1.61 Å. The Si(8)-O(28) bond length is 1.61 Å. In the ninth Si site, Si(9) is bonded to one O(15), one O(21), one O(25), and one O(29) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(7)O4 tetrahedra. The Si(9)-O(15) bond length is 1.67 Å. The Si(9)-O(21) bond length is 1.65 Å. The Si(9)-O(25) bond length is 1.65 Å. The Si(9)-O(29) bond length is 1.61 Å. In the tenth Si site, Si(10) is bonded to one O(16), one O(22), one O(26), and one O(30) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, and  a cornercorner with one Si(8)O4 tetrahedra. The Si(10)-O(16) bond length is 1.67 Å. The Si(10)-O(22) bond length is 1.65 Å. The Si(10)-O(26) bond length is 1.65 Å. The Si(10)-O(30) bond length is 1.61 Å. In the eleventh Si site, Si(11) is bonded to one O(12), one O(24), one O(31), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The Si(11)-O(12) bond length is 1.63 Å. The Si(11)-O(24) bond length is 1.61 Å. The Si(11)-O(31) bond length is 1.65 Å. The Si(11)-O(8) bond length is 1.67 Å. In the twelfth Si site, Si(12) is bonded to one O(11), one O(23), one O(32), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The Si(12)-O(11) bond length is 1.63 Å. The Si(12)-O(23) bond length is 1.61 Å. The Si(12)-O(32) bond length is 1.65 Å. The Si(12)-O(7) bond length is 1.67 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Si(2), and one Si(5) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(2), one Si(1), and one Si(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Si(2) and one Si(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(5,6); one Fe(2); and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(5,6); one Fe(4); and one Si(2) atom. The O(6)-Li(5,6) bond length is 2.03 Å. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Si(12) and one Si(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Si(11) and one Si(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(7), one Si(3), and one Si(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(8), one Si(4), and one Si(8) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Si(12) and one Si(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(11) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(4) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Li(1), one Si(7), and one Si(9) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Li(2), one Si(10), and one Si(8) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Si(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one Si(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(5,6); one Fe(3); and one Si(7) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(5,6); one Fe(1); and one Si(8) atom. The O(20)-Li(5,6) bond length is 1.97 Å. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Si(4) and one Si(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Si(10) and one Si(3) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(3), and one Si(12) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Fe(1), and one Si(11) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one Si(5) and one Si(9) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 150 degrees geometry to one Si(10) and one Si(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(7), one Fe(2), and one Si(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(8), one Fe(4), and one Si(8) atom. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal planar geometry to one Li(7), one Fe(1), and one Si(9) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal planar geometry to one Li(8), one Fe(3), and one Si(10) atom. In the thirty-first O site, O(31) is bonded in a distorted trigonal pyramidal geometry to one Li(5,6); one Li(7); one Fe(2); and one Si(11) atom. In the thirty-second O site, O(32) is bonded in a distorted trigonal pyramidal geometry to one Li(5,6); one Li(8); one Fe(4); and one Si(12) atom. The O(32)-Li(5,6) bond length is 2.04 Å.