Zr3Ti2(PbO3)5 crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Zr site, Zr(2) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the third Zr site, Zr(3) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to three equivalent O(4) atoms. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to three equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), and one Pb(3) atom. In the second O site, O(4) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(4) atom. In the third O site, O(5) is bonded in a distorted T-shaped geometry to one Zr(2), one Zr(3), and one Pb(5) atom. In the fourth O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(3), one Ti(1), and one Pb(1) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Pb(2) atom.
Zr3Ti2(PbO3)5 crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Zr(1)-O(3) bond lengths are 2.26 Å. All Zr(1)-O(4) bond lengths are 2.02 Å. In the second Zr site, Zr(2) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Zr(2)-O(4) bond lengths are 2.20 Å. All Zr(2)-O(5) bond lengths are 2.04 Å. In the third Zr site, Zr(3) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. All Zr(3)-O(1) bond lengths are 2.05 Å. All Zr(3)-O(5) bond lengths are 2.20 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. All Ti(1)-O(1) bond lengths are 2.13 Å. All Ti(1)-O(2) bond lengths are 1.91 Å. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ti(2)-O(2) bond lengths are 2.21 Å. All Ti(2)-O(3) bond lengths are 1.88 Å. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. All Pb(1)-O(1) bond lengths are 2.43 Å. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. All Pb(2)-O(2) bond lengths are 2.45 Å. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. All Pb(3)-O(3) bond lengths are 2.56 Å. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to three equivalent O(4) atoms. All Pb(4)-O(4) bond lengths are 2.50 Å. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to three equivalent O(5) atoms. All Pb(5)-O(5) bond lengths are 2.46 Å. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), and one Pb(3) atom. In the second O site, O(4) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(4) atom. In the third O site, O(5) is bonded in a distorted T-shaped geometry to one Zr(2), one Zr(3), and one Pb(5) atom. In the fourth O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(3), one Ti(1), and one Pb(1) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Pb(2) atom.