Materials Data on Ba5Y3F19 by Materials Project

Abstract

Ba5Y3F19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.67–3.22 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 2.51–3.34 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 2.66–2.99 Å. In the fourth 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 2.54–3.01 Å. In the fifth 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 2.62–3.06 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.17–2.21 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–F bond distances ranging from 2.06–2.20 Å. In the third Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.23 Å. There are twenty 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 in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 3-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 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to four Ba2+ atoms. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.