Materials Data on Ba3Sr2Re3ClO15 by Materials Project

Abstract

Ba3Sr2Re3O15Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.18 Å. There are one shorter (3.37 Å) and one longer (3.59 Å) Ba–Cl bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.75 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 single-bond geometry to three equivalent Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.40 Å. In the second O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBaSr2Re tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Sr2+, and one Re7+ atom. Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.