Materials Data on U2CoO6 by Materials Project

Abstract

CoU2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with six equivalent UO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of U–O bond distances ranging from 2.13–2.19 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six equivalent UO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of U–O bond distances ranging from 2.11–2.19 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent UO6 octahedra and edges with three equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–O bond lengths are 2.11 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent UO6 octahedra and edges with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. All Co–O bond lengths are 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two U5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two U5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two U5+ and one Co2+ atom.