Materials Data on Y2InCl7 by Materials Project

Abstract

Y2Cl7In crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four indium molecules and two Y2Cl7 sheets oriented in the (0, 0, 1) direction. In each Y2Cl7 sheet, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.71–2.79 Å. In the second Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.71–2.74 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Y3+ atoms.