Li3Fe8(BO3)8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(7)O5 trigonal bipyramids, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(2), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(3)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(13), one O(17), one O(20), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(6)O5 trigonal bipyramid,  a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(4)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(19), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one O(14), one O(15), one O(19), one O(24), and one O(6) atom. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(1), one Fe(2), one Fe(4), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one B(8) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(4), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(7), and one B(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(8), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(5), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one B(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one B(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Fe(6), one Fe(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(8) and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Fe(5), one Fe(8), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(5), one Fe(7), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(4), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(7), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Fe(6), one Fe(7), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Fe(6) and one B(2) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(8), and one B(1) atom.
Li3Fe8(BO3)8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(7)O5 trigonal bipyramids, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(16) bond length is 2.08 Å. The Li(1)-O(5) bond length is 1.92 Å. The Li(1)-O(7) bond length is 2.12 Å. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(2), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(3)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Li(2)-O(11) bond length is 2.08 Å. The Li(2)-O(15) bond length is 2.06 Å. The Li(2)-O(2) bond length is 2.06 Å. The Li(2)-O(6) bond length is 2.12 Å. In the third Li site, Li(3) is bonded to one O(13), one O(17), one O(20), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(6)O5 trigonal bipyramid,  a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(4)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(3)-O(13) bond length is 1.99 Å. The Li(3)-O(17) bond length is 1.92 Å. The Li(3)-O(20) bond length is 2.11 Å. The Li(3)-O(4) bond length is 2.10 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(1)-O(12) bond length is 2.00 Å. The Fe(1)-O(20) bond length is 1.90 Å. The Fe(1)-O(3) bond length is 2.06 Å. The Fe(1)-O(4) bond length is 2.10 Å. The Fe(1)-O(9) bond length is 1.92 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(19), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(2)-O(1) bond length is 2.10 Å. The Fe(2)-O(10) bond length is 1.93 Å. The Fe(2)-O(11) bond length is 1.90 Å. The Fe(2)-O(19) bond length is 1.92 Å. The Fe(2)-O(6) bond length is 2.12 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The Fe(3)-O(12) bond length is 2.03 Å. The Fe(3)-O(18) bond length is 2.00 Å. The Fe(3)-O(2) bond length is 1.95 Å. The Fe(3)-O(3) bond length is 2.00 Å. The Fe(3)-O(8) bond length is 2.01 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Fe(4)-O(1) bond length is 2.17 Å. The Fe(4)-O(10) bond length is 2.15 Å. The Fe(4)-O(17) bond length is 1.97 Å. The Fe(4)-O(4) bond length is 2.12 Å. The Fe(4)-O(9) bond length is 2.17 Å. In the fifth Fe site, Fe(5) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. The Fe(5)-O(15) bond length is 2.08 Å. The Fe(5)-O(16) bond length is 2.12 Å. The Fe(5)-O(21) bond length is 1.93 Å. The Fe(5)-O(24) bond length is 1.92 Å. The Fe(5)-O(7) bond length is 1.90 Å. In the sixth Fe site, Fe(6) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. The Fe(6)-O(13) bond length is 2.09 Å. The Fe(6)-O(18) bond length is 2.09 Å. The Fe(6)-O(22) bond length is 1.94 Å. The Fe(6)-O(23) bond length is 1.86 Å. The Fe(6)-O(8) bond length is 1.97 Å. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The Fe(7)-O(13) bond length is 2.16 Å. The Fe(7)-O(16) bond length is 2.11 Å. The Fe(7)-O(21) bond length is 2.20 Å. The Fe(7)-O(22) bond length is 2.15 Å. The Fe(7)-O(5) bond length is 1.97 Å. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one O(14), one O(15), one O(19), one O(24), and one O(6) atom. The Fe(8)-O(14) bond length is 1.92 Å. The Fe(8)-O(15) bond length is 2.21 Å. The Fe(8)-O(19) bond length is 2.21 Å. The Fe(8)-O(24) bond length is 2.19 Å. The Fe(8)-O(6) bond length is 2.07 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. The B(1)-O(24) bond length is 1.38 Å. The B(1)-O(7) bond length is 1.38 Å. The B(1)-O(9) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. The B(2)-O(10) bond length is 1.38 Å. The B(2)-O(23) bond length is 1.35 Å. The B(2)-O(8) bond length is 1.41 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(5) atom. The B(3)-O(13) bond length is 1.41 Å. The B(3)-O(4) bond length is 1.41 Å. The B(3)-O(5) bond length is 1.36 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(6) atom. The B(4)-O(14) bond length is 1.33 Å. The B(4)-O(3) bond length is 1.44 Å. The B(4)-O(6) bond length is 1.41 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. The B(5)-O(12) bond length is 1.41 Å. The B(5)-O(20) bond length is 1.37 Å. The B(5)-O(21) bond length is 1.38 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. The B(6)-O(11) bond length is 1.38 Å. The B(6)-O(19) bond length is 1.38 Å. The B(6)-O(22) bond length is 1.39 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. The B(7)-O(1) bond length is 1.42 Å. The B(7)-O(16) bond length is 1.41 Å. The B(7)-O(17) bond length is 1.35 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. The B(8)-O(15) bond length is 1.40 Å. The B(8)-O(18) bond length is 1.41 Å. The B(8)-O(2) bond length is 1.38 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(1), one Fe(2), one Fe(4), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one B(8) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(4), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(7), and one B(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(8), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(5), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one B(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one B(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Fe(6), one Fe(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(8) and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Fe(5), one Fe(8), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(5), one Fe(7), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(4), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(7), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Fe(6), one Fe(7), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Fe(6) and one B(2) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(8), and one B(1) atom.