PbFeZrP3O12 crystallizes in the trigonal R3c space group. Zr(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Fe(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Pb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom.
PbFeZrP3O12 crystallizes in the trigonal R3c space group. Zr(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Zr(1)-O(2) bond lengths are 2.11 Å. All Zr(1)-O(4) bond lengths are 2.08 Å. Fe(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Fe(1)-O(1) bond lengths are 1.96 Å. All Fe(1)-O(3) bond lengths are 2.13 Å. Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. All Pb(1)-O(3) bond lengths are 2.39 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.54 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Pb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom.