Materials Data on NaYbF4 by Materials Project

Abstract

NaYbF4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are five shorter (2.40 Å) and three longer (2.41 Å) Na–F bond lengths. Yb3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.31 Å) and two longer (2.32 Å) Yb–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing FNa2Yb2 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing FNa2Yb2 tetrahedra. In the third F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing FNa2Yb2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing FNa2Yb2 tetrahedra.