Materials Data on BaYF5 by Materials Project

Abstract

BaYF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of face and corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.90 Å. Y3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are seven shorter (2.32 Å) and one longer (2.33 Å) Y–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four equivalent Ba2+ atoms.