Materials Data on Sr7Y6OF30 by Materials Project

Abstract

Sr7Y6F30O crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.55 Å) and three longer (2.57 Å) Sr–F bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to one O2- and eight F1- atoms. The Y–O bond length is 2.24 Å. There are a spread of Y–F bond distances ranging from 2.27–2.65 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 2.25–2.32 Å. O2- is bonded in a trigonal non-coplanar geometry to three equivalent Y3+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Sr2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FSr2Y2 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Sr2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FSr2Y2 tetrahedra. In the third F1- site, F1- is bonded to three Sr2+ and one Y3+ atom to form FSr3Y tetrahedra that share corners with ten FSr2Y2 tetrahedra and edges with five FSr3Y tetrahedra. In the fourth F1- site, F1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of edge and corner-sharing FSr3Y tetrahedra. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Y3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Y3+ atoms. In the ninth F1- site, F1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of edge and corner-sharing FSr3Y tetrahedra. In the tenth F1- site, F1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FSr3Y tetrahedra.