Materials Data on Ba3Y2Cl12 by Materials Project

Abstract

Ba3Y2Cl12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Cl1- atoms to form distorted edge-sharing BaCl8 hexagonal bipyramids. There are a spread of Ba–Cl bond distances ranging from 3.13–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.09–3.22 Å. Y3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.65–3.04 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2Y2 tetrahedra. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.