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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YU2S3O2 by Materials Project

U2YS3O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U+3.50+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.97 Å. All U–O bond lengths are 2.33 Å. Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.70 Å) and two longer (2.74 Å) Y–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U+3.50+ and one Y3+ atom. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Y3+ atoms. O2- is bonded to four equivalent U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2US3O2 by Materials Project

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.

36 MATERIALS SCIENCE↗