Materials Data on Y7ReO14 by Materials Project

Abstract

Y7ReO14 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.50–2.53 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. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.26 Å) and two longer (2.27 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.70 Å. In the fourth Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent ReO6 octahedra. There are a spread of Y–O bond distances ranging from 2.24–2.75 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent YO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is four shorter (1.87 Å) and two longer (1.92 Å) Re–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OY3Re tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ and one Re7+ atom.