Li3Fe3(PO4)4 crystallizes in the monoclinic P2_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(11), one O(14), one O(3), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(12), one O(3), one O(5), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(13), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(14), one O(2), and one O(6) atom to form distorted FeO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(4), one O(7), and one O(9) atom to form distorted 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. In the third Fe site, Fe(3) is bonded to one O(10), one O(13), one O(15), one O(16), and one O(8) 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(10), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and  a cornercorner with one Fe(1)O4 trigonal pyramid. In the second P site, P(2) is bonded to one O(1), one O(11), one O(13), and one O(14) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and corners with two equivalent Fe(1)O4 trigonal pyramids. In the third P site, P(3) is bonded to one O(12), one O(15), one O(16), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O5 trigonal bipyramids and corners with two equivalent Fe(3)O5 trigonal bipyramids. In the fourth P site, P(4) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and  a cornercorner with one Fe(1)O4 trigonal pyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom.
Li3Fe3(PO4)4 crystallizes in the monoclinic P2_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(11), one O(14), one O(3), one O(4), and one O(5) atom. The Li(1)-O(11) bond length is 2.52 Å. The Li(1)-O(14) bond length is 2.11 Å. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.28 Å. The Li(1)-O(5) bond length is 1.98 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(12), one O(3), one O(5), one O(6), and one O(9) atom. The Li(2)-O(12) bond length is 2.48 Å. The Li(2)-O(3) bond length is 1.97 Å. The Li(2)-O(5) bond length is 2.00 Å. The Li(2)-O(6) bond length is 2.18 Å. The Li(2)-O(9) bond length is 2.13 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(13), and one O(8) atom. The Li(3)-O(1) bond length is 2.13 Å. The Li(3)-O(10) bond length is 2.01 Å. The Li(3)-O(13) bond length is 2.05 Å. The Li(3)-O(8) bond length is 2.23 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(14), one O(2), and one O(6) atom to form distorted FeO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Fe(1)-O(11) bond length is 1.93 Å. The Fe(1)-O(14) bond length is 1.93 Å. The Fe(1)-O(2) bond length is 1.87 Å. The Fe(1)-O(6) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(4), one O(7), and one O(9) atom to form distorted 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(2)-O(1) bond length is 2.25 Å. The Fe(2)-O(12) bond length is 1.89 Å. The Fe(2)-O(4) bond length is 2.08 Å. The Fe(2)-O(7) bond length is 1.87 Å. The Fe(2)-O(9) bond length is 1.92 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(13), one O(15), one O(16), and one O(8) 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(3)-O(10) bond length is 2.08 Å. The Fe(3)-O(13) bond length is 2.15 Å. The Fe(3)-O(15) bond length is 1.98 Å. The Fe(3)-O(16) bond length is 1.93 Å. The Fe(3)-O(8) bond length is 1.91 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and  a cornercorner with one Fe(1)O4 trigonal pyramid. The P(1)-O(10) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.52 Å. The P(1)-O(6) bond length is 1.58 Å. The P(1)-O(7) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(1), one O(11), one O(13), and one O(14) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and corners with two equivalent Fe(1)O4 trigonal pyramids. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(11) bond length is 1.57 Å. The P(2)-O(13) bond length is 1.55 Å. The P(2)-O(14) bond length is 1.58 Å. In the third P site, P(3) is bonded to one O(12), one O(15), one O(16), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O5 trigonal bipyramids and corners with two equivalent Fe(3)O5 trigonal bipyramids. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(15) bond length is 1.56 Å. The P(3)-O(16) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and  a cornercorner with one Fe(1)O4 trigonal pyramid. The P(4)-O(2) bond length is 1.57 Å. The P(4)-O(3) bond length is 1.51 Å. The P(4)-O(4) bond length is 1.55 Å. The P(4)-O(8) bond length is 1.56 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom.