Materials Data on BaOsO9 by Materials Project

Abstract

BaOsO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. Os is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Os–O bond distances ranging from 1.77–2.04 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the third O site, O is bonded in a water-like geometry to one Ba and one Os atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Os atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ba and one Os atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Os atom.