Materials Data on Ba2YCl7 by Materials Project

Abstract

Ba2YCl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.93–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with two equivalent YCl6 pentagonal pyramids and edges with two equivalent YCl6 pentagonal pyramids. There are a spread of Ba–Cl bond distances ranging from 2.93–3.23 Å. Y3+ is bonded to six Cl1- atoms to form distorted YCl6 pentagonal pyramids that share corners with two equivalent BaCl7 pentagonal bipyramids and edges with two equivalent BaCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.66–2.69 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.