Materials Data on Dy2YTaO7 by Materials Project

Abstract

Dy2YTaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Dy–O bond distances ranging from 2.21–2.47 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.65 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+, one Y3+, and one Ta5+ atom. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing ODy2Y2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing ODy2Y2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+, one Y3+, and one Ta5+ atom.