Materials Data on Dy2VO5 by Materials Project

Abstract

Dy2VO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, corners with four equivalent VO4 trigonal pyramids, edges with two equivalent DyO7 hexagonal pyramids, edges with three equivalent DyO7 pentagonal bipyramids, and an edgeedge with one VO4 trigonal pyramid. There are a spread of Dy–O bond distances ranging from 2.25–2.42 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with two equivalent VO4 trigonal pyramids, edges with six equivalent DyO7 hexagonal pyramids, edges with two equivalent DyO7 pentagonal bipyramids, and an edgeedge with one VO4 trigonal pyramid. There are a spread of Dy–O bond distances ranging from 2.26–2.54 Å. V4+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two equivalent DyO7 hexagonal pyramids, corners with four equivalent DyO7 pentagonal bipyramids, an edgeedge with one DyO7 hexagonal pyramid, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with five ODy4 tetrahedra and edges with three ODy3V tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one V4+ atom to form a mixture of distorted edge and corner-sharing ODy3V tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one V4+ atom.