Materials Data on Pu3S2 by Materials Project

Abstract

Pu3S2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to five S atoms to form a mixture of edge, face, and corner-sharing PuS5 square pyramids. There are a spread of Pu–S bond distances ranging from 2.83–2.89 Å. In the second Pu site, Pu is bonded to five S atoms to form a mixture of distorted edge, face, and corner-sharing PuS5 trigonal bipyramids. There are a spread of Pu–S bond distances ranging from 2.83–3.00 Å. In the third Pu site, Pu is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pu–S bond distances ranging from 2.83–2.94 Å. There are two inequivalent S sites. In the first S site, S is bonded to seven Pu atoms to form distorted edge-sharing SPu7 pentagonal bipyramids. In the second S site, S is bonded in a 7-coordinate geometry to seven Pu atoms.