PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-17°. In the second Zr site, Zr(2) is bonded to one O(2), one O(5), one O(6), one O(7), and two equivalent O(8) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 5-18°. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one O(4), one O(7), and two equivalent O(5) atoms. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(5), and two equivalent O(8) atoms. In the fourth Pb site, Pb(4) is bonded in a 4-coordinate geometry to one O(4), one O(7), and two equivalent O(2) atoms. There are eight 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(1) atom. In the second O site, O(2) 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(3) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Pb(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Pb(2), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Zr(1), one Zr(2), one Pb(2), and one Pb(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Zr(2) and one Pb(3) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to two equivalent Zr(2), one Pb(2), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to two equivalent Zr(2) and one Pb(3) atom.
PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-17°. The Zr(1)-O(2) bond length is 2.17 Å. The Zr(1)-O(3) bond length is 2.15 Å. The Zr(1)-O(4) bond length is 2.10 Å. The Zr(1)-O(5) bond length is 2.09 Å. There is one shorter (2.04 Å) and one longer (2.28 Å) Zr(1)-O(1) bond length. In the second Zr site, Zr(2) is bonded to one O(2), one O(5), one O(6), one O(7), and two equivalent O(8) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 5-18°. The Zr(2)-O(2) bond length is 2.08 Å. The Zr(2)-O(5) bond length is 2.19 Å. The Zr(2)-O(6) bond length is 2.10 Å. The Zr(2)-O(7) bond length is 2.16 Å. There is one shorter (2.01 Å) and one longer (2.29 Å) Zr(2)-O(8) bond length. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Pb(1)-O(1) bond lengths are 2.46 Å. There is one shorter (2.39 Å) and one longer (2.77 Å) Pb(1)-O(3) bond length. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one O(4), one O(7), and two equivalent O(5) atoms. The Pb(2)-O(4) bond length is 2.59 Å. The Pb(2)-O(7) bond length is 2.41 Å. Both Pb(2)-O(5) bond lengths are 2.55 Å. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(5), and two equivalent O(8) atoms. The Pb(3)-O(6) bond length is 2.40 Å. Both Pb(3)-O(5) bond lengths are 2.66 Å. Both Pb(3)-O(8) bond lengths are 2.79 Å. In the fourth Pb site, Pb(4) is bonded in a 4-coordinate geometry to one O(4), one O(7), and two equivalent O(2) atoms. The Pb(4)-O(4) bond length is 2.72 Å. The Pb(4)-O(7) bond length is 2.54 Å. Both Pb(4)-O(2) bond lengths are 2.48 Å. There are eight 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(1) atom. In the second O site, O(2) 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(3) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Pb(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Pb(2), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Zr(1), one Zr(2), one Pb(2), and one Pb(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Zr(2) and one Pb(3) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to two equivalent Zr(2), one Pb(2), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to two equivalent Zr(2) and one Pb(3) atom.