Materials Data on Pu2S3 by Materials Project

Abstract

Pu2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing PuS8 hexagonal bipyramids. There are a spread of Pu–S bond distances ranging from 2.77–2.96 Å. In the second Pu3+ site, Pu3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing PuS8 hexagonal bipyramids. There are a spread of Pu–S bond distances ranging from 2.80–2.98 Å. In the third Pu3+ site, Pu3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing PuS8 hexagonal bipyramids. There are a spread of Pu–S bond distances ranging from 2.76–3.04 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pu3+ atoms to form a mixture of distorted corner, edge, and face-sharing SPu5 square pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Pu3+ atoms. In the third S2- site, S2- is bonded to five Pu3+ atoms to form a mixture of distorted corner, edge, and face-sharing SPu5 square pyramids.