Materials Data on DyZr4O9 by Materials Project

Abstract

DyZr4O9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.58 Å. There are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.33 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Zr+3.75+ atoms to form ODyZr3 tetrahedra that share corners with twelve ODyZr3 tetrahedra and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.75+ atoms to form OZr4 tetrahedra that share corners with fourteen ODyZr3 tetrahedra and edges with six OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three Zr+3.75+ atoms to form a mixture of corner and edge-sharing ODyZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Zr+3.75+ atoms.