Materials Data on Y2ClO4 by Materials Project

Abstract

Y2O4Cl crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y2O4Cl sheet oriented in the (1, 0, 0) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a rectangular see-saw-like geometry to two O and two equivalent Cl atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Y–O bond lengths. There are one shorter (2.73 Å) and one longer (2.81 Å) Y–Cl bond lengths. In the second Y site, Y is bonded to five O atoms to form distorted edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.06–2.74 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a water-like geometry to two Y atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a water-like geometry to two Y atoms. Cl is bonded in a water-like geometry to two equivalent Y atoms.