Materials Data on Y2ZrWO8 by Materials Project

Abstract

Y2ZrWO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.42 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Zr–O bond lengths are 2.04 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Zr–O bond lengths are 2.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.85 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Zr4+ atom.