Materials Data on Ba2ReO5 by Materials Project

Abstract

Ba2ReO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Re6+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Re–O bond distances ranging from 1.88–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Re6+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Re6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re6+ atom.