Li3Fe(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(5) and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal pyramidal geometry to one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(6) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), two equivalent Fe(1), and one B(2) atom.
Li3Fe(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(2) bond length is 1.94 Å. The Li(1)-O(4) bond length is 2.26 Å. The Li(1)-O(5) bond length is 2.00 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(5) and two equivalent O(4) atoms. The Li(2)-O(5) bond length is 1.92 Å. There is one shorter (1.91 Å) and one longer (2.25 Å) Li(2)-O(4) bond length. In the third Li site, Li(3) is bonded in a distorted trigonal pyramidal geometry to one O(3), one O(4), one O(5), and one O(6) atom. The Li(3)-O(3) bond length is 2.20 Å. The Li(3)-O(4) bond length is 1.91 Å. The Li(3)-O(5) bond length is 1.93 Å. The Li(3)-O(6) bond length is 2.03 Å. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(6) atoms. The Fe(1)-O(1) bond length is 1.90 Å. The Fe(1)-O(2) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 1.95 Å. There is one shorter (1.98 Å) and one longer (2.36 Å) Fe(1)-O(6) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. The B(1)-O(1) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.42 Å. The B(1)-O(4) bond length is 1.36 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. The B(2)-O(2) bond length is 1.39 Å. The B(2)-O(5) bond length is 1.35 Å. The B(2)-O(6) bond length is 1.43 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), two equivalent Fe(1), and one B(2) atom.