Materials Data on BaYF5 by Materials Project

Abstract

BaYF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–2.88 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.21–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.21–2.41 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the ninth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the tenth F1- site, F1- is bonded to two Ba2+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded to two equivalent Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra.