DOE OSTI2020
PuS3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu6+ is bonded to twelve S2- atoms to form PuS12 cuboctahedra that share corners with four equivalent PuS12 cuboctahedra, edges with eight equivalent PuS12 cuboctahedra, edges with sixteen equivalent SPu4S8 cuboctahedra, faces with four equivalent PuS12 cuboctahedra, and faces with eight equivalent SPu4S8 cuboctahedra. There are four shorter (2.74 Å) and eight longer (3.08 Å) Pu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pu6+ and eight S2- atoms to form distorted SPu4S8 cuboctahedra that share corners with twelve equivalent SPu4S8 cuboctahedra, edges with eight equivalent PuS12 cuboctahedra, edges with eight equivalent SPu4S8 cuboctahedra, faces with four equivalent PuS12 cuboctahedra, and faces with ten equivalent SPu4S8 cuboctahedra. There are four shorter (2.74 Å) and four longer (3.08 Å) S–S bond lengths. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pu6+ and eight equivalent S2- atoms.