Materials Data on BaO10 by Materials Project

Abstract

BaO10 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BaO10 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.10 Å. There are ten 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 1.36 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. In the fourth O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba and two O atoms. The O–O bond length is 1.34 Å. In the seventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom. The O–O bond length is 1.38 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. In the ninth O site, O is bonded in a water-like geometry to one Ba and one O atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ba and two O atoms.