Materials Data on Y4AlSi2(O2F)5 by Materials Project

Abstract

Y4AlO6F5(SiO2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two silanediol molecules and one Y4AlO6F5 ribbon oriented in the (1, 0, 0) direction. In the Y4AlO6F5 ribbon, there are four inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to three O and one F atom. There are a spread of Y–O bond distances ranging from 2.15–2.85 Å. The Y–F bond length is 2.05 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to one O and two F atoms. The Y–O bond length is 1.53 Å. There are one shorter (2.08 Å) and one longer (2.42 Å) Y–F bond lengths. In the third Y site, Y is bonded in a 1-coordinate geometry to one O and three F atoms. The Y–O bond length is 2.38 Å. There are a spread of Y–F bond distances ranging from 2.07–2.59 Å. In the fourth Y site, Y is bonded in a 1-coordinate geometry to one O and three F atoms. The Y–O bond length is 1.45 Å. There are a spread of Y–F bond distances ranging from 2.03–2.51 Å. Al is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.87–2.27 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Y, one Al, and one O atom. The O–O bond length is 1.68 Å. In the second O site, O is bonded in a single-bond geometry to one Y atom. In the third O site, O is bonded in a 1-coordinate geometry to one Y, one Al, and one O atom. The O–O bond length is 1.75 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Y atom. In the fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Y, one Al, one O, and one F atom. The O–F bond length is 1.98 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one Al and one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to three Y atoms. In the second F site, F is bonded in a distorted single-bond geometry to one Y atom. In the third F site, F is bonded in a 1-coordinate geometry to one Y and one O atom. In the fourth F site, F is bonded in a distorted L-shaped geometry to two Y atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Y atoms.