Materials Data on Th2ZrUO8 by Materials Project

Abstract

UTh2ZrO8 is Fluorite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.37 Å) U–O bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.31 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OTh2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent U4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2U2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh2U2 tetrahedra.