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DOE OSTI2020

Materials Data on US2 by Materials Project

US2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are three shorter (2.73 Å) and six longer (2.95 Å) U–S bond lengths. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.71 Å) and three longer (2.96 Å) U–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the second S2- site, S2- is bonded to four U4+ atoms to form a mixture of distorted corner and edge-sharing SU4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on US2 by Materials Project

US2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of U–S bond distances ranging from 2.71–3.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent U4+ atoms to form a mixture of distorted edge and corner-sharing SU4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five equivalent U4+ atoms.

36 MATERIALS SCIENCE↗