Zr4Ti(PbO3)5 crystallizes in the monoclinic Cm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(6), one O(7), and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Zr site, Zr(2) is bonded to one O(8), one O(9), and four equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. In the third Zr site, Zr(3) is bonded to one O(10), one O(9), and four equivalent O(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(6), and four equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. Ti(1) is bonded in a 6-coordinate geometry to one O(7), one O(8), and four equivalent O(2) atoms. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(5) atoms. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(1), and two equivalent O(2) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(8) and two equivalent O(2) atoms. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(9) and two equivalent O(3) atoms. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to one O(10) and two equivalent O(4) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Zr(1) and one Pb(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ti(1), one Pb(2), and one Pb(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Zr(2) and one Pb(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Zr(3) and one Pb(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Zr(4) and one Pb(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(4), and one Pb(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Zr(2), one Ti(1), and one Pb(3) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Zr(2), one Zr(3), and one Pb(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Zr(3), one Zr(4), and one Pb(5) atom.
Zr4Ti(PbO3)5 crystallizes in the monoclinic Cm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(6), one O(7), and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. The Zr(1)-O(6) bond length is 2.06 Å. The Zr(1)-O(7) bond length is 2.25 Å. There are two shorter (2.06 Å) and two longer (2.20 Å) Zr(1)-O(1) bond lengths. In the second Zr site, Zr(2) is bonded to one O(8), one O(9), and four equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. The Zr(2)-O(8) bond length is 2.09 Å. The Zr(2)-O(9) bond length is 2.19 Å. There are two shorter (2.07 Å) and two longer (2.20 Å) Zr(2)-O(3) bond lengths. In the third Zr site, Zr(3) is bonded to one O(10), one O(9), and four equivalent O(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. The Zr(3)-O(10) bond length is 2.18 Å. The Zr(3)-O(9) bond length is 2.06 Å. There are two shorter (2.06 Å) and two longer (2.21 Å) Zr(3)-O(4) bond lengths. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(6), and four equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. The Zr(4)-O(10) bond length is 2.06 Å. The Zr(4)-O(6) bond length is 2.19 Å. There are two shorter (2.06 Å) and two longer (2.21 Å) Zr(4)-O(5) bond lengths. Ti(1) is bonded in a 6-coordinate geometry to one O(7), one O(8), and four equivalent O(2) atoms. The Ti(1)-O(7) bond length is 1.90 Å. The Ti(1)-O(8) bond length is 2.05 Å. There are two shorter (1.88 Å) and two longer (2.41 Å) Ti(1)-O(2) bond lengths. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(5) atoms. The Pb(1)-O(6) bond length is 2.45 Å. Both Pb(1)-O(5) bond lengths are 2.45 Å. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(1), and two equivalent O(2) atoms. The Pb(2)-O(7) bond length is 2.41 Å. Both Pb(2)-O(1) bond lengths are 2.47 Å. Both Pb(2)-O(2) bond lengths are 2.81 Å. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(8) and two equivalent O(2) atoms. The Pb(3)-O(8) bond length is 2.41 Å. Both Pb(3)-O(2) bond lengths are 2.41 Å. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(9) and two equivalent O(3) atoms. The Pb(4)-O(9) bond length is 2.44 Å. Both Pb(4)-O(3) bond lengths are 2.44 Å. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to one O(10) and two equivalent O(4) atoms. The Pb(5)-O(10) bond length is 2.44 Å. Both Pb(5)-O(4) bond lengths are 2.44 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Zr(1) and one Pb(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ti(1), one Pb(2), and one Pb(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Zr(2) and one Pb(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Zr(3) and one Pb(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Zr(4) and one Pb(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(4), and one Pb(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Zr(2), one Ti(1), and one Pb(3) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Zr(2), one Zr(3), and one Pb(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Zr(3), one Zr(4), and one Pb(5) atom.