Materials Data on BaSr2UO6 by Materials Project

Abstract

BaSr2UO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.15 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Sr–O bond distances ranging from 2.49–2.53 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.09 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of U–O bond distances ranging from 2.09–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Sr2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Sr2+, and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ba2+, two Sr2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and one U6+ atom.