DOE OSTI2020
U2S3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 7–71°. There are a spread of U–S bond distances ranging from 2.67–2.77 Å. In the second U3+ site, U3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 7–71°. There are a spread of U–S bond distances ranging from 2.71–2.79 Å. In the third U3+ site, U3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of U–S bond distances ranging from 2.71–2.79 Å. In the fourth U3+ site, U3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of U–S bond distances ranging from 2.72–2.79 Å. In the fifth U3+ site, U3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of U–S bond distances ranging from 2.67–2.78 Å. In the sixth U3+ site, U3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of U–S bond distances ranging from 2.67–2.78 Å. In the seventh U3+ site, U3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 7–71°. There are a spread of U–S bond distances ranging from 2.71–2.79 Å. In the eighth U3+ site, U3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 7–71°. There are a spread of U–S bond distances ranging from 2.67–2.77 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to five U3+ atoms to form SU5 square pyramids that share corners with seven SU4 tetrahedra, edges with four SU5 square pyramids, and an edgeedge with one SU4 tetrahedra. In the second S2- site, S2- is bonded to five U3+ atoms to form SU5 square pyramids that share corners with seven SU4 tetrahedra, edges with four SU5 square pyramids, and an edgeedge with one SU4 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three U3+ atoms. In the fourth S2- site, S2- is bonded to five U3+ atoms to form SU5 square pyramids that share corners with seven SU4 tetrahedra, edges with four SU5 square pyramids, and an edgeedge with one SU4 tetrahedra. In the fifth S2- site, S2- is bonded to four U3+ atoms to form SU4 tetrahedra that share corners with seven SU5 square pyramids, corners with two equivalent SU4 tetrahedra, an edgeedge with one SU5 square pyramid, and edges with two equivalent SU4 tetrahedra. In the sixth S2- site, S2- is bonded to five U3+ atoms to form SU5 square pyramids that share corners with seven SU4 tetrahedra, edges with four SU5 square pyramids, and an edgeedge with one SU4 tetrahedra. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three U3+ atoms. In the eighth S2- site, S2- is bonded to four U3+ atoms to form SU4 tetrahedra that share corners with seven SU5 square pyramids, corners with two equivalent SU4 tetrahedra, an edgeedge with one SU5 square pyramid, and edges with two equivalent SU4 tetrahedra. In the ninth S2- site, S2- is bonded to four U3+ atoms to form SU4 tetrahedra that share corners with seven SU5 square pyramids, corners with two equivalent SU4 tetrahedra, an edgeedge with one SU5 square pyramid, and edges with two equivalent SU4 tetrahedra. In the tenth S2- site, S2- is bonded to four U3+ atoms to form SU4 tetrahedra that share corners with seven SU5 square pyramids, corners with two equivalent SU4 tetrahedra, an edgeedge with one SU5 square pyramid, and edges with two equivalent SU4 tetrahedra. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three U3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three U3+ atoms.