Materials Data on Y2U3O11 by Materials Project

Abstract

U3Y2O11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.19–2.64 Å. In the second U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.72 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.33+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the second O2- site, O2- is bonded to three U+5.33+, one Y3+, and one O2- atom to form OYU3O tetrahedra that share corners with fourteen OY3U tetrahedra, edges with six OY3U tetrahedra, and faces with three OYU3O tetrahedra. The O–O bond length is 2.37 Å. In the third O2- site, O2- is bonded to four U+5.33+ and two equivalent O2- atoms to form distorted OU4O2 tetrahedra that share corners with twelve OY3U tetrahedra, edges with seven OYU3O tetrahedra, and faces with five OYU3O tetrahedra. Both O–O bond lengths are 2.43 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to six U+5.33+ and eight O2- atoms.