Materials Data on Re3O8 by Materials Project

Abstract

Re3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re+5.33+ sites. In the first Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There is four shorter (1.90 Å) and two longer (2.00 Å) Re–O bond length. In the second Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Re–O bond distances ranging from 1.90–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Re+5.33+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.33+ atoms. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent Re+5.33+ atoms.