Materials Data on Y2(SeO4)3 by Materials Project

Abstract

Y2(SeO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.27 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. All Se–O bond lengths are 1.66 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. All Se–O bond lengths are 1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Y3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Y3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom.