Materials Data on Yb2USe3O2 by Materials Project

Abstract

UYb2O2Se3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All U–Se bond lengths are 3.11 Å. All U–O bond lengths are 2.16 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.84–2.94 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Yb–Se bond lengths are 2.98 Å. All Yb–O bond lengths are 2.43 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Yb3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent U4+, one Yb3+, and four equivalent O2- atoms. All Se–O bond lengths are 3.11 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Yb3+ atoms. O2- is bonded to two equivalent U4+, two equivalent Yb3+, and two equivalent Se2- atoms to form a mixture of distorted face, edge, and corner-sharing OYb2U2Se2 tetrahedra.