Materials Data on Ba2CaUO6 by Materials Project

Abstract

Ba2CaUO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.30 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are two shorter (2.35 Å) and four longer (2.36 Å) Ca–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. All U–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ca2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ca2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ca2+, and one U6+ atom.