LiFeBO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O4 trigonal pyramids, and edges with two equivalent Fe(2)O5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and edges with two equivalent Li(2)O4 trigonal pyramids. 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 two equivalent Li(1), one Fe(1), and one B(1) atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with three equivalent O(5)LiFe2B tetrahedra,  a cornercorner with one O(3)LiFe2B trigonal pyramid, and edges with two equivalent O(4)LiFe2B trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(2), one Fe(2), and one B(2) atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with three equivalent O(6)LiFe2B tetrahedra,  a cornercorner with one O(4)LiFe2B trigonal pyramid, and edges with two equivalent O(3)LiFe2B trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Fe(2), and one B(1) atom to form distorted OLiFe2B trigonal pyramids that share  a cornercorner with one O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with two equivalent O(3)LiFe2B trigonal pyramids,  an edgeedge with one O(5)LiFe2B tetrahedra,  an edgeedge with one O(6)LiFe2B tetrahedra, and edges with two equivalent O(2)Li2FeB tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Fe(1), and one B(2) atom to form distorted OLiFe2B trigonal pyramids that share  a cornercorner with one O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with two equivalent O(4)LiFe2B trigonal pyramids,  an edgeedge with one O(5)LiFe2B tetrahedra,  an edgeedge with one O(6)LiFe2B tetrahedra, and edges with two equivalent O(1)Li2FeB tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(1), and one B(1) atom to form distorted OLiFe2B tetrahedra that share corners with two equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with three equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(4)LiFe2B trigonal pyramids,  an edgeedge with one O(3)LiFe2B trigonal pyramid, and  an edgeedge with one O(4)LiFe2B trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Fe(2), and one B(2) atom to form distorted OLiFe2B tetrahedra that share corners with two equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with three equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(3)LiFe2B trigonal pyramids,  an edgeedge with one O(3)LiFe2B trigonal pyramid, and  an edgeedge with one O(4)LiFe2B trigonal pyramid.
LiFeBO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Li(1)-O(4) bond length is 2.06 Å. The Li(1)-O(6) bond length is 2.01 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O4 trigonal pyramids, and edges with two equivalent Fe(2)O5 trigonal bipyramids. The Li(2)-O(3) bond length is 2.06 Å. The Li(2)-O(5) bond length is 2.00 Å. Both Li(2)-O(2) bond lengths are 1.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. The Fe(1)-O(1) bond length is 2.09 Å. There is one shorter (2.09 Å) and one longer (2.19 Å) Fe(1)-O(4) bond length. There is one shorter (2.08 Å) and one longer (2.16 Å) Fe(1)-O(5) bond length. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and edges with two equivalent Li(2)O4 trigonal pyramids. The Fe(2)-O(2) bond length is 2.07 Å. There is one shorter (2.13 Å) and one longer (2.14 Å) Fe(2)-O(3) bond length. There is one shorter (2.12 Å) and one longer (2.13 Å) Fe(2)-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(5) atom. The B(1)-O(1) bond length is 1.37 Å. The B(1)-O(3) bond length is 1.39 Å. The B(1)-O(5) bond length is 1.41 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 1.37 Å. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(6) bond length is 1.41 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with three equivalent O(5)LiFe2B tetrahedra,  a cornercorner with one O(3)LiFe2B trigonal pyramid, and edges with two equivalent O(4)LiFe2B trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(2), one Fe(2), and one B(2) atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with three equivalent O(6)LiFe2B tetrahedra,  a cornercorner with one O(4)LiFe2B trigonal pyramid, and edges with two equivalent O(3)LiFe2B trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Fe(2), and one B(1) atom to form distorted OLiFe2B trigonal pyramids that share  a cornercorner with one O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with two equivalent O(3)LiFe2B trigonal pyramids,  an edgeedge with one O(5)LiFe2B tetrahedra,  an edgeedge with one O(6)LiFe2B tetrahedra, and edges with two equivalent O(2)Li2FeB tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Fe(1), and one B(2) atom to form distorted OLiFe2B trigonal pyramids that share  a cornercorner with one O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with two equivalent O(4)LiFe2B trigonal pyramids,  an edgeedge with one O(5)LiFe2B tetrahedra,  an edgeedge with one O(6)LiFe2B tetrahedra, and edges with two equivalent O(1)Li2FeB tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(1), and one B(1) atom to form distorted OLiFe2B tetrahedra that share corners with two equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with three equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(4)LiFe2B trigonal pyramids,  an edgeedge with one O(3)LiFe2B trigonal pyramid, and  an edgeedge with one O(4)LiFe2B trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Fe(2), and one B(2) atom to form distorted OLiFe2B tetrahedra that share corners with two equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with three equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(3)LiFe2B trigonal pyramids,  an edgeedge with one O(3)LiFe2B trigonal pyramid, and  an edgeedge with one O(4)LiFe2B trigonal pyramid.