Materials Data on BaIO5 by Materials Project

Abstract

BaO5I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaO5I sheet oriented in the (0, 0, 1) direction. Ba is bonded in a 7-coordinate geometry to eight O and one I atom. There are a spread of Ba–O bond distances ranging from 2.71–3.38 Å. The Ba–I bond length is 3.42 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Ba and two O atoms. I is bonded in a single-bond geometry to one Ba atom.