Materials Data on ZnPb(IO4)6 by Materials Project

Abstract

ZnPb(O11I3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one ZnPb(O11I3)2 framework. In the ZnPb(O11I3)2 framework, Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.20 Å. Pb is bonded in an octahedral geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.14–2.27 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.34 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.95 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Pb and one I atom. The O–I bond length is 1.91 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two I atoms. There are one shorter (1.81 Å) and one longer (2.53 Å) O–I bond lengths. In the tenth O site, O is bonded in a single-bond geometry to one Zn atom. In the eleventh O site, O is bonded in a single-bond geometry to one Zn atom. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four O atoms. In the third I site, I is bonded in a 5-coordinate geometry to three O atoms.