Materials Data on NaYF4 by Materials Project

Abstract

NaYF4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.26 Å) and three longer (2.57 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.47 Å) and three longer (2.54 Å) Na–F bond lengths. There are two 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 2.30–2.40 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.32 Å) and three longer (2.39 Å) Y–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded to three Na1+ and two equivalent Y3+ atoms to form distorted FNa3Y2 square pyramids that share corners with two equivalent FNa3Y2 square pyramids, corners with six equivalent FNa2Y2 tetrahedra, edges with four equivalent FNa3Y2 square pyramids, and edges with six equivalent FNa2Y2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form distorted FNa2Y2 tetrahedra that share corners with three equivalent FNa3Y2 square pyramids, corners with ten equivalent FNa2Y2 tetrahedra, edges with three equivalent FNa3Y2 square pyramids, and edges with two equivalent FNa2Y2 tetrahedra.