ZrTi2(PbO3)3 is Brookite-derived structured and crystallizes in the monoclinic Cm space group. Zr(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)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 one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent Zr(1)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 one O(2), one O(3), two equivalent O(4), and two equivalent O(5) 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 range from 13-14°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(6) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(4) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Pb(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), and one Pb(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Pb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), and one Pb(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Zr(1), one Ti(1), and one Pb(1) atom.
ZrTi2(PbO3)3 is Brookite-derived structured and crystallizes in the monoclinic Cm space group. Zr(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. The Zr(1)-O(1) bond length is 2.22 Å. The Zr(1)-O(3) bond length is 2.04 Å. Both Zr(1)-O(5) bond lengths are 2.23 Å. Both Zr(1)-O(6) bond lengths are 2.03 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. The Ti(1)-O(1) bond length is 1.88 Å. The Ti(1)-O(2) bond length is 2.26 Å. Both Ti(1)-O(4) bond lengths are 1.89 Å. Both Ti(1)-O(6) bond lengths are 2.11 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) 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 range from 13-14°. The Ti(2)-O(2) bond length is 1.87 Å. The Ti(2)-O(3) bond length is 2.10 Å. Both Ti(2)-O(4) bond lengths are 2.22 Å. Both Ti(2)-O(5) bond lengths are 1.88 Å. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(6) atoms. The Pb(1)-O(2) bond length is 2.43 Å. Both Pb(1)-O(6) bond lengths are 2.48 Å. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(4) atoms. The Pb(2)-O(3) bond length is 2.48 Å. Both Pb(2)-O(4) bond lengths are 2.47 Å. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(5) atoms. The Pb(3)-O(1) bond length is 2.55 Å. Both Pb(3)-O(5) bond lengths are 2.51 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Pb(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), and one Pb(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Pb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), and one Pb(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Zr(1), one Ti(1), and one Pb(1) atom.