Materials Data on RbEr2Cl7 by Materials Project

Abstract

RbEr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.48–3.68 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.68–2.79 Å. In the second Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.68–2.72 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Er3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Er3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Er3+ atoms.