Materials Data on BaYF5 by Materials Project

Abstract

BaYF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven F1- atoms to form BaF7 pentagonal bipyramids that share corners with four equivalent YF6 octahedra, edges with two equivalent YF6 octahedra, and edges with two equivalent BaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ba–F bond distances ranging from 2.57–2.87 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra, corners with four equivalent BaF7 pentagonal bipyramids, and edges with two equivalent BaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–F bond distances ranging from 2.15–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.