Materials Data on Sr3UO6 by Materials Project

Abstract

Sr3UO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 33–41°. There are a spread of Sr–O bond distances ranging from 2.46–2.54 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.01 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 33–41°. There are a spread of U–O bond distances ranging from 2.08–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.