Materials Data on Pu2Zn17 by Materials Project

Abstract

Pu2Zn17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.07–3.46 Å. In the second Pu site, Pu is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.09–3.42 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Pu and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.71–3.04 Å. In the second Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form a mixture of face, edge, and corner-sharing ZnPu2Zn10 cuboctahedra. There are two shorter (2.62 Å) and six longer (2.63 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form ZnPu2Zn10 cuboctahedra that share corners with eighteen ZnPu2Zn10 cuboctahedra, edges with six ZnPu3Zn9 cuboctahedra, and faces with fourteen ZnPu2Zn10 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.63 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Pu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.77 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Pu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.76 Å. In the sixth Zn site, Zn is bonded to two Pu and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnPu2Zn10 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.75 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to three Pu and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnPu3Zn9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.54 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded to three Pu and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnPu3Zn9 cuboctahedra.