Materials Data on Ba3Sb2O by Materials Project

Abstract

Ba3Sb2O crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted bent 150 degrees geometry to four Sb2- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.85 Å. Both Ba–O bond lengths are 2.67 Å. In the second Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.71–3.74 Å. The Ba–O bond length is 2.55 Å. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.68–3.81 Å. The Ba–O bond length is 2.55 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.89 Å. O2- is bonded to four Ba2+ atoms to form corner-sharing OBa4 tetrahedra.