LiFe5P3O13 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(12), one O(2), and one O(7) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids, edges with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(13), one O(3), one O(4), one O(5), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 57-64°. In the third Fe site, Fe(3) is bonded to one O(12), one O(2), one O(6), one O(7), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-70°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(11), one O(5), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and corners with three equivalent Fe(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-47°. In the second P site, P(2) is bonded to one O(12), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(3)O5 trigonal bipyramids, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-61°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid, and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-54°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(5), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one P(1) atom. In the sixth O site, O(6) is bonded to one Fe(1), one Fe(3), one Fe(5), and one P(2) atom to form distorted OFe3P tetrahedra that share corners with two equivalent O(8)Fe3P tetrahedra, corners with two equivalent O(9)Fe4 tetrahedra, and  an edgeedge with one O(8)Fe3P tetrahedra. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the eighth O site, O(8) is bonded to one Fe(1), one Fe(3), one Fe(5), and one P(2) atom to form distorted OFe3P tetrahedra that share corners with two equivalent O(6)Fe3P tetrahedra,  an edgeedge with one O(6)Fe3P tetrahedra, and  an edgeedge with one O(9)Fe4 tetrahedra. In the ninth O site, O(9) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one P(3) atom.
LiFe5P3O13 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(12), one O(2), and one O(7) atom. The Li(1)-O(12) bond length is 2.05 Å. The Li(1)-O(2) bond length is 2.04 Å. The Li(1)-O(7) bond length is 2.00 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids, edges with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.12 Å. The Fe(1)-O(3) bond length is 2.18 Å. The Fe(1)-O(4) bond length is 2.24 Å. The Fe(1)-O(6) bond length is 2.21 Å. The Fe(1)-O(8) bond length is 2.30 Å. The Fe(1)-O(9) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(13), one O(3), one O(4), one O(5), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 57-64°. The Fe(2)-O(13) bond length is 2.06 Å. The Fe(2)-O(3) bond length is 2.05 Å. The Fe(2)-O(4) bond length is 2.37 Å. The Fe(2)-O(5) bond length is 2.13 Å. The Fe(2)-O(9) bond length is 2.00 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(2), one O(6), one O(7), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-70°. The Fe(3)-O(12) bond length is 2.00 Å. The Fe(3)-O(2) bond length is 2.00 Å. The Fe(3)-O(6) bond length is 2.31 Å. The Fe(3)-O(7) bond length is 2.07 Å. The Fe(3)-O(8) bond length is 2.30 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(11), one O(5), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Fe(4)-O(1) bond length is 2.43 Å. The Fe(4)-O(10) bond length is 1.94 Å. The Fe(4)-O(11) bond length is 2.31 Å. The Fe(4)-O(5) bond length is 2.20 Å. The Fe(4)-O(9) bond length is 1.95 Å. In the fifth Fe site, Fe(5) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(5)-O(11) bond length is 2.11 Å. The Fe(5)-O(13) bond length is 2.16 Å. The Fe(5)-O(4) bond length is 2.27 Å. The Fe(5)-O(6) bond length is 2.20 Å. The Fe(5)-O(8) bond length is 2.33 Å. The Fe(5)-O(9) bond length is 2.04 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and corners with three equivalent Fe(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-47°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(11) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(12), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(3)O5 trigonal bipyramids, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-61°. The P(2)-O(12) bond length is 1.54 Å. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.60 Å. The P(2)-O(8) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(10), one O(13), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid, and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-54°. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(13) bond length is 1.56 Å. The P(3)-O(3) bond length is 1.56 Å. The P(3)-O(4) bond length is 1.57 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(5), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one P(1) atom. In the sixth O site, O(6) is bonded to one Fe(1), one Fe(3), one Fe(5), and one P(2) atom to form distorted OFe3P tetrahedra that share corners with two equivalent O(8)Fe3P tetrahedra, corners with two equivalent O(9)Fe4 tetrahedra, and  an edgeedge with one O(8)Fe3P tetrahedra. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the eighth O site, O(8) is bonded to one Fe(1), one Fe(3), one Fe(5), and one P(2) atom to form distorted OFe3P tetrahedra that share corners with two equivalent O(6)Fe3P tetrahedra,  an edgeedge with one O(6)Fe3P tetrahedra, and  an edgeedge with one O(9)Fe4 tetrahedra. In the ninth O site, O(9) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one P(3) atom.