LiFeBO3 crystallizes in the triclinic P-1 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(2), one O(3), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(4) 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(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Fe(2), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Fe(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), two equivalent 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 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom.
LiFeBO3 crystallizes in the triclinic P-1 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(2), one O(3), and one O(6) atom. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(2) bond length is 2.17 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(6) bond length is 1.98 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Li(2)-O(1) bond length is 2.19 Å. The Li(2)-O(2) bond length is 2.12 Å. The Li(2)-O(3) bond length is 2.61 Å. The Li(2)-O(4) bond length is 1.97 Å. The Li(2)-O(5) bond length is 1.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Fe(1)-O(5) bond length is 2.08 Å. The Fe(1)-O(6) bond length is 2.38 Å. There is one shorter (2.09 Å) and one longer (2.32 Å) Fe(1)-O(2) bond length. There is one shorter (2.08 Å) and one longer (2.29 Å) Fe(1)-O(3) bond length. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Fe(2)-O(5) bond length is 2.40 Å. The Fe(2)-O(6) bond length is 2.08 Å. There is one shorter (2.09 Å) and one longer (2.31 Å) Fe(2)-O(1) bond length. There is one shorter (2.08 Å) and one longer (2.28 Å) Fe(2)-O(4) 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(5) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.38 Å. The B(1)-O(5) 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(4), and one O(6) atom. The B(2)-O(2) bond length is 1.39 Å. The B(2)-O(4) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.39 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Fe(2), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Fe(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), two equivalent 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 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom.