BaFe3(PO4)3 crystallizes in the orthorhombic Imma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one P(2) atom. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(2), and one P(1) atom. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Fe(2), and one P(2) atom.
BaFe3(PO4)3 crystallizes in the orthorhombic Imma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Both Ba(1)-O(1) bond lengths are 2.77 Å. Both Ba(1)-O(2) bond lengths are 2.76 Å. All Ba(1)-O(4) bond lengths are 2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Both Fe(1)-O(2) bond lengths are 2.14 Å. All Fe(1)-O(3) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Both Fe(2)-O(1) bond lengths are 2.15 Å. Both Fe(2)-O(3) bond lengths are 2.17 Å. Both Fe(2)-O(4) bond lengths are 2.16 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. Both P(1)-O(3) bond lengths are 1.59 Å. Both P(1)-O(4) bond lengths are 1.54 Å. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. Both P(2)-O(1) bond lengths are 1.56 Å. Both P(2)-O(2) bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one P(2) atom. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(2), and one P(1) atom. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Fe(2), and one P(2) atom.