Materials Data on Ba2YI7 by Materials Project

Abstract

Ba2YI7 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 to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with two equivalent YI6 pentagonal pyramids, edges with two equivalent BaI7 pentagonal bipyramids, edges with two equivalent YI6 pentagonal pyramids, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.35–3.60 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with two equivalent YI6 pentagonal pyramids, edges with two equivalent BaI7 pentagonal bipyramids, edges with two equivalent YI6 pentagonal pyramids, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.32–3.64 Å. Y3+ is bonded to six I1- atoms to form distorted YI6 pentagonal pyramids that share corners with four BaI7 pentagonal bipyramids and edges with four BaI7 pentagonal bipyramids. There are a spread of Y–I bond distances ranging from 3.05–3.12 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.