DOI: 10.17188/1717103
title: Materials Data on ZrPbO5 by Materials Project

description: ZrPbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.96–2.26 Å. In the second Zr site, Zr is bonded to five O atoms to form distorted ZrO5 trigonal bipyramids that share corners with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Zr–O bond distances ranging from 1.98–2.20 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.98–2.39 Å. In the fourth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 1.99–2.58 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent ZrO5 trigonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.12–2.36 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.08–2.68 Å. In the third Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.10–2.65 Å. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.09–2.62 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Zr and two Pb atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Zr and two Pb atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Zr and one Pb atom. In the fourth O site, O is bonded in a distorted tetrahedral geometry to two Zr and two Pb atoms. In the fifth O site, O is bonded in a water-like geometry to two Pb atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Zr and two Pb atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Pb atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Pb and one O atom. The O–O bond length is 1.37 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Pb atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Zr and two Pb atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Pb atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Zr, one Pb, and one O atom. The O–O bond length is 1.35 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Zr atoms. In the fourteenth O site, O is bonded in a water-like geometry to two O atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Zr and one Pb atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Zr atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Zr and one Pb atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Zr and one Pb atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Zr and one Pb atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zr and two Pb atoms.