Materials Data on NaYF4 by Materials Project

Abstract

NaYF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.38 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.58 Å. 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 2.31–2.42 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 2.31–2.40 Å. In the third 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 2.32–2.41 Å. There are twelve inequivalent F1- sites. In the first 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 second 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 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. In the fifth 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 sixth 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 seventh F1- site, F1- is bonded to one Na1+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing FNaY3 tetrahedra. In the eighth 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 ninth 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 tenth F1- site, F1- is bonded to one Na1+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing FNaY3 tetrahedra. In the eleventh 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 twelfth F1- site, F1- is bonded to one Na1+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing FNaY3 tetrahedra.