Materials Data on NaYF4 by Materials Project

Abstract

NaYF4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.27 Å) and three longer (2.54 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.47 Å) and three longer (2.55 Å) Na–F bond lengths. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.30–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.30–2.39 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.32 Å) and three longer (2.40 Å) Y–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and three Y3+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Y3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra. In the fourth F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra.