Li2Fe(PO3)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(6) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. Fe(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent Li(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(2) atom.
Li2Fe(PO3)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(6) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.19 Å. The Li(1)-O(5) bond length is 2.33 Å. There is one shorter (2.00 Å) and one longer (2.11 Å) Li(1)-O(6) bond length. Fe(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. Both Fe(1)-O(3) bond lengths are 2.02 Å. Both Fe(1)-O(5) bond lengths are 2.03 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The P(1)-O(1) bond length is 1.48 Å. The P(1)-O(2) bond length is 1.63 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent Li(1)O5 trigonal bipyramids. The P(2)-O(2) bond length is 1.62 Å. The P(2)-O(4) bond length is 1.60 Å. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.49 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(2) atom.