Materials Data on YEr3V4O16 by Materials Project

Abstract

Er3YV4O16 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.45 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.45 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.46 Å) Y–O bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one Y3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one Y3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one V5+ atom.