Materials Data on Ba2YF7 by Materials Project

Abstract

Ba2YF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.88 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the third F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. 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 to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the sixth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.