Li2FePO5 crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, edges with two equivalent Li(3)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-38°. In the third Li site, Li(3) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 71°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(4), and two equivalent O(5) atoms. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, and corners with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-66°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted edge-sharing OLi2FeP tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and one Fe(2) atom.
Li2FePO5 crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. The Li(1)-O(1) bond length is 1.91 Å. Both Li(1)-O(2) bond lengths are 2.09 Å. Both Li(1)-O(3) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, edges with two equivalent Li(3)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-38°. The Li(2)-O(1) bond length is 2.43 Å. The Li(2)-O(2) bond length is 2.16 Å. The Li(2)-O(3) bond length is 2.19 Å. The Li(2)-O(4) bond length is 2.08 Å. The Li(2)-O(5) bond length is 2.13 Å. The Li(2)-O(6) bond length is 2.35 Å. In the third Li site, Li(3) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 34°. Both Li(3)-O(4) bond lengths are 2.23 Å. Both Li(3)-O(5) bond lengths are 2.13 Å. There is one shorter (2.24 Å) and one longer (2.56 Å) Li(3)-O(6) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 71°. The Fe(1)-O(1) bond length is 1.81 Å. Both Fe(1)-O(2) bond lengths are 2.09 Å. Both Fe(1)-O(3) bond lengths are 2.07 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(4), and two equivalent O(5) atoms. The Fe(2)-O(6) bond length is 1.81 Å. Both Fe(2)-O(4) bond lengths are 2.05 Å. Both Fe(2)-O(5) bond lengths are 2.05 Å. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, and corners with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-66°. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted edge-sharing OLi2FeP tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and one Fe(2) atom.