LiFe(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(6), one O(8), and one O(9) atom. Fe(1) is bonded to one O(11), one O(12), one O(2), one O(3), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent Fe(1)O5 trigonal bipyramids. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Li(1) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one P(3) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom.
LiFe(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(6), one O(8), and one O(9) atom. The Li(1)-O(4) bond length is 2.30 Å. The Li(1)-O(6) bond length is 1.87 Å. The Li(1)-O(8) bond length is 1.89 Å. The Li(1)-O(9) bond length is 2.32 Å. Fe(1) is bonded to one O(11), one O(12), one O(2), one O(3), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Fe(1)-O(11) bond length is 1.93 Å. The Fe(1)-O(12) bond length is 2.00 Å. The Fe(1)-O(2) bond length is 1.98 Å. The Fe(1)-O(3) bond length is 1.95 Å. The Fe(1)-O(9) bond length is 2.11 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. The P(1)-O(1) bond length is 1.60 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(5) bond length is 1.64 Å. The P(1)-O(6) bond length is 1.47 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. The P(2)-O(1) bond length is 1.62 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.49 Å. The P(2)-O(7) bond length is 1.62 Å. In the third P site, P(3) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent Fe(1)O5 trigonal bipyramids. The P(3)-O(10) bond length is 1.60 Å. The P(3)-O(12) bond length is 1.50 Å. The P(3)-O(5) bond length is 1.61 Å. The P(3)-O(9) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. The P(4)-O(10) bond length is 1.61 Å. The P(4)-O(11) bond length is 1.51 Å. The P(4)-O(7) bond length is 1.60 Å. The P(4)-O(8) bond length is 1.48 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Li(1) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one P(3) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom.