Materials Data on Y2W2O7 by Materials Project
Y2W2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.54 Å. In the second Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six WO6 octahedra. There are a spread of Y–O bond distances ranging from 2.23–2.52 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.57 Å. There are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of W–O bond distances ranging from 2.05–2.12 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. All W–O bond lengths are 2.16 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.00 Å) and four longer (2.02 Å) W–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY4 tetrahedra and edges with six OY2W2 tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two W4+ atoms to form a mixture of distorted edge and corner-sharing OY2W2 tetrahedra. In the third O2- site, O2- is bonded to two Y3+ and two W4+ atoms to form a mixture of edge and corner-sharing OY2W2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two W4+ atoms to form a mixture of distorted edge and corner-sharing OY2W2 tetrahedra. In the fifth O2- site, O2- is bonded to two Y3+ and two equivalent W4+ atoms to form a mixture of distorted edge and corner-sharing OY2W2 tetrahedra.