Materials Data on Sr2UO5 by Materials Project

Abstract

Sr2UO5 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 seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two UO6 octahedra, edges with three UO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Sr–O bond distances ranging from 2.49–2.76 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 2.45–2.98 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with four equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of U–O bond distances ranging from 2.04–2.23 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of U–O bond distances ranging from 1.99–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two U6+ atoms to form distorted corner-sharing OSr2U2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.