Materials Data on Pu2O3 by Materials Project

Abstract

Pu2O3 is Spinel-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Pu–O bond distances ranging from 2.29–2.41 Å. In the second Pu3+ site, Pu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Pu–O bond distances ranging from 2.30–2.40 Å. In the third Pu3+ site, Pu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.34 Å) and two longer (2.35 Å) Pu–O bond lengths. In the fourth Pu3+ site, Pu3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pu–O bond lengths are 2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the second O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the third O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra.