Fe3P3O13 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-55°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Fe(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(3) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a water-like geometry to one Fe(1) and one P(3) atom.
Fe3P3O13 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Fe(1)-O(1) bond length is 2.23 Å. The Fe(1)-O(5) bond length is 2.03 Å. The Fe(1)-O(6) bond length is 1.96 Å. The Fe(1)-O(9) bond length is 2.00 Å. Both Fe(1)-O(8) bond lengths are 1.96 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Fe(2)-O(1) bond length is 1.99 Å. The Fe(2)-O(3) bond length is 1.96 Å. The Fe(2)-O(7) bond length is 1.89 Å. Both Fe(2)-O(2) bond lengths are 1.97 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Fe(3)-O(10) bond lengths are 2.13 Å. Both Fe(3)-O(4) bond lengths are 1.96 Å. Both Fe(3)-O(6) bond lengths are 2.01 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.54 Å. Both P(1)-O(2) bond lengths are 1.53 Å. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-55°. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(3) bond length is 1.54 Å. Both P(2)-O(8) bond lengths are 1.54 Å. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. The P(3)-O(1) bond length is 1.56 Å. The P(3)-O(9) bond length is 1.55 Å. Both P(3)-O(4) bond lengths are 1.54 Å. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Fe(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(3) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a water-like geometry to one Fe(1) and one P(3) atom.