Materials Data on Ba5Re3IO15 by Materials Project
Ba5Re3O15I crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine O2- and two equivalent I1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.37 Å. There are one shorter (3.59 Å) and one longer (3.73 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.85 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one I1- atom. The O–I bond length is 3.55 Å. In the third O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. I1- is bonded in a 9-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.