Zr3Ti(PbO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the second Zr site, Zr(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the third Zr site, Zr(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(8) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. Ti(1) is bonded to one O(1), one O(11), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-16°. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(5), one O(8), and one O(9) atom. In the fourth Pb site, Pb(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(3), one Pb(1), and one Pb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one Pb(2), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Zr(2), one Zr(3), one Pb(1), and one Pb(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), one Pb(2), and one Pb(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one Pb(1), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(3), one Pb(2), and one Pb(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(4) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(3) atom.
Zr3Ti(PbO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. The Zr(1)-O(10) bond length is 2.20 Å. The Zr(1)-O(12) bond length is 2.04 Å. The Zr(1)-O(2) bond length is 2.19 Å. The Zr(1)-O(4) bond length is 2.06 Å. The Zr(1)-O(6) bond length is 2.29 Å. The Zr(1)-O(7) bond length is 2.06 Å. In the second Zr site, Zr(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. The Zr(2)-O(1) bond length is 2.27 Å. The Zr(2)-O(11) bond length is 2.05 Å. The Zr(2)-O(3) bond length is 2.04 Å. The Zr(2)-O(5) bond length is 2.19 Å. The Zr(2)-O(8) bond length is 2.04 Å. The Zr(2)-O(9) bond length is 2.26 Å. In the third Zr site, Zr(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(8) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. The Zr(3)-O(10) bond length is 2.06 Å. The Zr(3)-O(12) bond length is 2.20 Å. The Zr(3)-O(2) bond length is 2.06 Å. The Zr(3)-O(3) bond length is 2.20 Å. The Zr(3)-O(5) bond length is 2.06 Å. The Zr(3)-O(8) bond length is 2.20 Å. Ti(1) is bonded to one O(1), one O(11), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-16°. The Ti(1)-O(1) bond length is 1.90 Å. The Ti(1)-O(11) bond length is 2.15 Å. The Ti(1)-O(4) bond length is 2.14 Å. The Ti(1)-O(6) bond length is 1.90 Å. The Ti(1)-O(7) bond length is 2.15 Å. The Ti(1)-O(9) bond length is 1.91 Å. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. The Pb(1)-O(1) bond length is 2.51 Å. The Pb(1)-O(11) bond length is 2.80 Å. The Pb(1)-O(3) bond length is 2.85 Å. The Pb(1)-O(5) bond length is 2.52 Å. The Pb(1)-O(7) bond length is 2.74 Å. The Pb(1)-O(9) bond length is 2.52 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. The Pb(2)-O(10) bond length is 2.49 Å. The Pb(2)-O(12) bond length is 2.81 Å. The Pb(2)-O(2) bond length is 2.50 Å. The Pb(2)-O(4) bond length is 2.76 Å. The Pb(2)-O(6) bond length is 2.47 Å. The Pb(2)-O(8) bond length is 2.89 Å. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(5), one O(8), and one O(9) atom. The Pb(3)-O(12) bond length is 2.52 Å. The Pb(3)-O(2) bond length is 2.87 Å. The Pb(3)-O(3) bond length is 2.48 Å. The Pb(3)-O(5) bond length is 2.80 Å. The Pb(3)-O(8) bond length is 2.49 Å. The Pb(3)-O(9) bond length is 2.84 Å. In the fourth Pb site, Pb(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(6), and one O(7) atom. The Pb(4)-O(1) bond length is 2.83 Å. The Pb(4)-O(10) bond length is 2.80 Å. The Pb(4)-O(11) bond length is 2.45 Å. The Pb(4)-O(4) bond length is 2.47 Å. The Pb(4)-O(6) bond length is 2.86 Å. The Pb(4)-O(7) bond length is 2.46 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(3), one Pb(1), and one Pb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one Pb(2), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Zr(2), one Zr(3), one Pb(1), and one Pb(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), one Pb(2), and one Pb(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one Pb(1), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(3), one Pb(2), and one Pb(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(4) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(3) atom.