Materials Data on Y3(ClO3)2 by Materials Project

Abstract

Y3(O3Cl)2 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Y3(O3Cl)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted edge-sharing YO7 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Y–O bond lengths. All Y–Cl bond lengths are 2.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Y atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the fourth O site, O is bonded to four Y atoms to form corner-sharing OY4 tetrahedra. Cl is bonded in an L-shaped geometry to two equivalent Y atoms.