Materials Data on NaY3F10 by Materials Project

Abstract

NaY3F10 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share corners with four equivalent NaF12 cuboctahedra and corners with sixteen equivalent FNaY3F tetrahedra. There are a spread of Na–F bond distances ranging from 2.62–2.83 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Y–F bond lengths are 2.30 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to eleven F1- atoms. There are a spread of Y–F bond distances ranging from 2.35–2.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded to one Na1+, three Y3+, and one F1- atom to form distorted FNaY3F tetrahedra that share corners with two equivalent NaF12 cuboctahedra, corners with fourteen equivalent FNaY3F tetrahedra, edges with six equivalent FNaY3F tetrahedra, and faces with three equivalent FNaY3F tetrahedra. The F–F bond length is 2.55 Å. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, four equivalent Y3+, and eight equivalent F1- atoms.