Materials Data on MgU2O6 by Materials Project

Abstract

MgU2O6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.24–2.37 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.31 Å. In the second U5+ site, U5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.20–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three U5+ atoms to form a mixture of edge and corner-sharing OMgU3 tetrahedra. In the second O2- site, O2- is bonded to one Mg2+ and three U5+ atoms to form a mixture of edge and corner-sharing OMgU3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two U5+ atoms to form a mixture of edge and corner-sharing OMg2U2 tetrahedra.