Materials Data on Zr(ClO4)4 by Materials Project

Abstract

Zr(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Zr(O4Cl)4 clusters. Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.46 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Zr and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the fifth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.55 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cl atom. The O–Cl bond length is 1.70 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.86 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the twelfth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.57 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.56 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Zr and one O atom. The O–O bond length is 1.99 Å. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two O and one Cl atom. The O–Cl bond length is 1.91 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms.