Materials Data on Y2ReO5 by Materials Project

Abstract

Y2ReO5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.64 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In the second Re4+ site, Re4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Re4+ atom to form a mixture of distorted corner and edge-sharing OY3Re tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Re4+ atom. In the third O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OY3Re tetrahedra and edges with six OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with twelve equivalent OY3Re tetrahedra and edges with two equivalent OY4 tetrahedra.