ZrPbO5 crystallizes in the triclinic P1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one O(13), one O(17), one O(18), one O(19), one O(2), and one O(9) atom. In the second Zr site, Zr(2) is bonded to one O(11), one O(17), one O(18), one O(3), and one O(4) atom to form distorted ZrO5 trigonal bipyramids that share corners with two equivalent Pb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(13), one O(15), one O(16), and one O(19) atom. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to one O(12), one O(15), one O(16), one O(20), one O(3), one O(4), and one O(6) atom. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form PbO6 octahedra that share corners with two equivalent Zr(2)O5 trigonal bipyramids. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(17), one O(3), one O(6), and one O(7) atom. In the third Pb site, Pb(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(15), one O(20), one O(5), and one O(8) atom. In the fourth Pb site, Pb(4) is bonded in a 7-coordinate geometry to one O(18), one O(19), one O(2), one O(20), one O(4), one O(5), and one O(8) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Zr(3), one Pb(2), and one Pb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zr(1), one Pb(1), and one Pb(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zr(2), one Zr(4), and one Pb(2) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Zr(2), one Zr(4), one Pb(1), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Pb(3) and one Pb(4) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Zr(4), one Pb(1), and one Pb(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Pb(1) and one Pb(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Pb(3), one Pb(4), and one O(14) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one Pb(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Zr(3), one Pb(2), and one Pb(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one Pb(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Zr(4), one Pb(3), and one O(14) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(3) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one O(12) and one O(8) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Zr(3), one Zr(4), and one Pb(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Zr(3) and one Zr(4) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Zr(1), one Zr(2), and one Pb(2) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one Zr(2), and one Pb(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(3), and one Pb(4) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Zr(4), one Pb(3), and one Pb(4) atom.
ZrPbO5 crystallizes in the triclinic P1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one O(13), one O(17), one O(18), one O(19), one O(2), and one O(9) atom. The Zr(1)-O(13) bond length is 2.06 Å. The Zr(1)-O(17) bond length is 2.06 Å. The Zr(1)-O(18) bond length is 2.23 Å. The Zr(1)-O(19) bond length is 2.26 Å. The Zr(1)-O(2) bond length is 2.25 Å. The Zr(1)-O(9) bond length is 1.96 Å. In the second Zr site, Zr(2) is bonded to one O(11), one O(17), one O(18), one O(3), and one O(4) atom to form distorted ZrO5 trigonal bipyramids that share corners with two equivalent Pb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. The Zr(2)-O(11) bond length is 1.98 Å. The Zr(2)-O(17) bond length is 2.04 Å. The Zr(2)-O(18) bond length is 2.17 Å. The Zr(2)-O(3) bond length is 2.06 Å. The Zr(2)-O(4) bond length is 2.20 Å. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(13), one O(15), one O(16), and one O(19) atom. The Zr(3)-O(1) bond length is 2.18 Å. The Zr(3)-O(10) bond length is 2.09 Å. The Zr(3)-O(13) bond length is 2.09 Å. The Zr(3)-O(15) bond length is 2.39 Å. The Zr(3)-O(16) bond length is 1.98 Å. The Zr(3)-O(19) bond length is 2.10 Å. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to one O(12), one O(15), one O(16), one O(20), one O(3), one O(4), and one O(6) atom. The Zr(4)-O(12) bond length is 2.58 Å. The Zr(4)-O(15) bond length is 2.19 Å. The Zr(4)-O(16) bond length is 2.03 Å. The Zr(4)-O(20) bond length is 2.21 Å. The Zr(4)-O(3) bond length is 1.99 Å. The Zr(4)-O(4) bond length is 2.36 Å. The Zr(4)-O(6) bond length is 2.28 Å. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form PbO6 octahedra that share corners with two equivalent Zr(2)O5 trigonal bipyramids. The Pb(1)-O(11) bond length is 2.22 Å. The Pb(1)-O(2) bond length is 2.31 Å. The Pb(1)-O(4) bond length is 2.36 Å. The Pb(1)-O(6) bond length is 2.23 Å. The Pb(1)-O(7) bond length is 2.17 Å. The Pb(1)-O(9) bond length is 2.12 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(17), one O(3), one O(6), and one O(7) atom. The Pb(2)-O(1) bond length is 2.19 Å. The Pb(2)-O(10) bond length is 2.24 Å. The Pb(2)-O(17) bond length is 2.37 Å. The Pb(2)-O(3) bond length is 2.68 Å. The Pb(2)-O(6) bond length is 2.15 Å. The Pb(2)-O(7) bond length is 2.08 Å. In the third Pb site, Pb(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(15), one O(20), one O(5), and one O(8) atom. The Pb(3)-O(1) bond length is 2.64 Å. The Pb(3)-O(10) bond length is 2.14 Å. The Pb(3)-O(12) bond length is 2.65 Å. The Pb(3)-O(15) bond length is 2.17 Å. The Pb(3)-O(20) bond length is 2.10 Å. The Pb(3)-O(5) bond length is 2.25 Å. The Pb(3)-O(8) bond length is 2.55 Å. In the fourth Pb site, Pb(4) is bonded in a 7-coordinate geometry to one O(18), one O(19), one O(2), one O(20), one O(4), one O(5), and one O(8) atom. The Pb(4)-O(18) bond length is 2.14 Å. The Pb(4)-O(19) bond length is 2.26 Å. The Pb(4)-O(2) bond length is 2.41 Å. The Pb(4)-O(20) bond length is 2.25 Å. The Pb(4)-O(4) bond length is 2.39 Å. The Pb(4)-O(5) bond length is 2.09 Å. The Pb(4)-O(8) bond length is 2.62 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Zr(3), one Pb(2), and one Pb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zr(1), one Pb(1), and one Pb(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zr(2), one Zr(4), and one Pb(2) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Zr(2), one Zr(4), one Pb(1), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Pb(3) and one Pb(4) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Zr(4), one Pb(1), and one Pb(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Pb(1) and one Pb(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Pb(3), one Pb(4), and one O(14) atom. The O(8)-O(14) bond length is 1.37 Å. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one Pb(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Zr(3), one Pb(2), and one Pb(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one Pb(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Zr(4), one Pb(3), and one O(14) atom. The O(12)-O(14) bond length is 1.35 Å. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(3) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one O(12) and one O(8) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Zr(3), one Zr(4), and one Pb(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Zr(3) and one Zr(4) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Zr(1), one Zr(2), and one Pb(2) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one Zr(2), and one Pb(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(3), and one Pb(4) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Zr(4), one Pb(3), and one Pb(4) atom.