Li3FeBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one B(1) atom to form corner-sharing OLi3B tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(1)Li3B tetrahedra,  a cornercorner with one O(4)Li2FeP trigonal pyramid, and  an edgeedge with one O(4)Li2FeP trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Fe(1), and one P(1) atom.
Li3FeBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(3) bond length is 2.55 Å. Both Li(1)-O(4) bond lengths are 2.33 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. The Li(2)-O(1) bond length is 1.99 Å. The Li(2)-O(2) bond length is 2.35 Å. The Li(2)-O(3) bond length is 2.13 Å. The Li(2)-O(4) bond length is 2.31 Å. The Li(2)-O(6) bond length is 2.23 Å. Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Fe(1)-O(2) bond length is 2.16 Å. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(5) bond length is 2.00 Å. The Fe(1)-O(6) bond length is 2.04 Å. Both Fe(1)-O(4) bond lengths are 2.02 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.36 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.42 Å. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.55 Å. Both P(1)-O(4) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one B(1) atom to form corner-sharing OLi3B tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(1)Li3B tetrahedra,  a cornercorner with one O(4)Li2FeP trigonal pyramid, and  an edgeedge with one O(4)Li2FeP trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Fe(1), and one P(1) atom.