Materials Data on Ba5Re3O16 by Materials Project

Abstract

Ba5Re3O16 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.83 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.26 Å. Re is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Re–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ba atoms. In the third O site, O is bonded in a single-bond geometry to three equivalent Ba and one Re atom. In the fourth O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra.