Materials Data on Y2US3O2 by Materials Project

Abstract

UY2S3O2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 3.02 Å. All U–O bond lengths are 2.25 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. In the second Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.96 Å. All Y–O bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+ and one Y3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four equivalent Y3+ atoms. O2- is bonded to two equivalent U4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra.