Materials Data on Ba2ErCl7 by Materials Project

Abstract

Ba2ErCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.36 Å. Er3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.67–2.80 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Er3+ atom. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of edge and corner-sharing ClBa3Er tetrahedra.