LiFe2(BO3)2 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(2), and one O(3) atom. In the second Li site, Li(2) is bonded to one O(10), one O(3), one O(5), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(4), one O(5), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O5 trigonal bipyramids and edges with two equivalent Fe(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form FeO5 trigonal bipyramids that share  an edgeedge with one Li(2)O5 trigonal bipyramid and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  an edgeedge with one Li(2)O5 trigonal bipyramid and edges with two equivalent Fe(4)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(12), one O(8), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 trigonal bipyramid and edges with two equivalent Fe(3)O5 trigonal bipyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(3), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one B(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(4), and one B(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one B(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one B(3) atom.
LiFe2(BO3)2 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(2), and one O(3) atom. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(12) bond length is 2.01 Å. The Li(1)-O(2) bond length is 2.14 Å. The Li(1)-O(3) bond length is 1.96 Å. In the second Li site, Li(2) is bonded to one O(10), one O(3), one O(5), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The Li(2)-O(10) bond length is 1.95 Å. The Li(2)-O(3) bond length is 2.23 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(7) bond length is 2.41 Å. The Li(2)-O(9) bond length is 2.10 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(4), one O(5), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O5 trigonal bipyramids and edges with two equivalent Fe(2)O5 trigonal bipyramids. The Fe(1)-O(10) bond length is 1.98 Å. The Fe(1)-O(2) bond length is 2.27 Å. The Fe(1)-O(4) bond length is 2.16 Å. The Fe(1)-O(5) bond length is 2.10 Å. The Fe(1)-O(6) bond length is 2.06 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form FeO5 trigonal bipyramids that share  an edgeedge with one Li(2)O5 trigonal bipyramid and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Fe(2)-O(2) bond length is 1.99 Å. The Fe(2)-O(4) bond length is 1.97 Å. The Fe(2)-O(5) bond length is 2.15 Å. The Fe(2)-O(6) bond length is 2.00 Å. The Fe(2)-O(7) bond length is 1.89 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  an edgeedge with one Li(2)O5 trigonal bipyramid and edges with two equivalent Fe(4)O5 trigonal bipyramids. The Fe(3)-O(11) bond length is 2.06 Å. The Fe(3)-O(12) bond length is 2.09 Å. The Fe(3)-O(3) bond length is 2.00 Å. The Fe(3)-O(8) bond length is 2.16 Å. The Fe(3)-O(9) bond length is 2.24 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(12), one O(8), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 trigonal bipyramid and edges with two equivalent Fe(3)O5 trigonal bipyramids. The Fe(4)-O(1) bond length is 1.91 Å. The Fe(4)-O(11) bond length is 1.99 Å. The Fe(4)-O(12) bond length is 2.12 Å. The Fe(4)-O(8) bond length is 1.96 Å. The Fe(4)-O(9) bond length is 1.99 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. The B(1)-O(1) bond length is 1.37 Å. The B(1)-O(5) bond length is 1.40 Å. The B(1)-O(6) bond length is 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The B(2)-O(2) bond length is 1.40 Å. The B(2)-O(3) bond length is 1.38 Å. The B(2)-O(4) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(7) atom. The B(3)-O(11) bond length is 1.39 Å. The B(3)-O(12) bond length is 1.41 Å. The B(3)-O(7) bond length is 1.36 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. The B(4)-O(10) bond length is 1.37 Å. The B(4)-O(8) bond length is 1.39 Å. The B(4)-O(9) bond length is 1.40 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(3), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one B(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(4), and one B(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one B(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one B(3) atom.