Materials Data on Sr3UO6 by Materials Project

Abstract

Sr3UO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 34–40°. There are a spread of Sr–O bond distances ranging from 2.47–2.53 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 2.51–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.23 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 34–40°. There are two shorter (2.08 Å) and four longer (2.11 Å) U–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U6+ atom to form distorted corner-sharing OSr3U tetrahedra. 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 3-coordinate geometry to four Sr2+ and one U6+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and one U6+ atom to form distorted corner-sharing OSr3U tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one U6+ atom.