Materials Data on Ba4SrRe3ClO15 by Materials Project

Abstract

Ba4SrRe3O15Cl crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. There are one shorter (3.41 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.22 Å. There are one shorter (3.40 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the third 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 2.74–2.80 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.77 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.87 Å. In the second Re7+ site, 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Sr2+, and one Re7+ atom to form a mixture of distorted corner and edge-sharing OBa2SrRe tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.43 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Sr2+, and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded to two Ba2+, one Sr2+, and one Re7+ atom to form a mixture of distorted corner and edge-sharing OBa2SrRe tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three equivalent O2- atoms.