Li2FeBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. B(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. There are three 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 a mixture of distorted edge and corner-sharing OLi2FeB tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form corner-sharing OLi2FeB tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids.
Li2FeBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The Li(1)-O(2) bond length is 1.92 Å. The Li(1)-O(3) bond length is 1.99 Å. There is one shorter (1.97 Å) and one longer (2.03 Å) Li(1)-O(1) bond length. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. The Fe(1)-O(2) bond length is 1.89 Å. The Fe(1)-O(3) bond length is 1.93 Å. Both Fe(1)-O(1) bond lengths are 1.94 Å. B(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. The B(1)-O(2) bond length is 1.49 Å. The B(1)-O(3) bond length is 1.52 Å. Both B(1)-O(1) bond lengths are 1.51 Å. There are three 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 a mixture of distorted edge and corner-sharing OLi2FeB tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form corner-sharing OLi2FeB tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids.