Materials Data on Y7ReO14 by Materials Project

Abstract

Y7ReO14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four equivalent YO8 hexagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with four equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.26–2.71 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent YO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–67°. All Y–O bond lengths are 2.26 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.50 Å) and two longer (2.58 Å) Y–O bond lengths. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent YO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. All Re–O bond lengths are 1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Re7+ atom. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra.