Materials Data on CsEr2Cl7 by Materials Project

Abstract

CsEr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–3.93 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 2.68–2.78 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 2.69–2.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Er3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Er3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Er3+ atoms.