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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UCoO4 by Materials Project

UCoO4 is Calcite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with eight equivalent CoO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of U–O bond distances ranging from 1.97–2.18 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent UO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are two shorter (2.02 Å) and four longer (2.20 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2CoO6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Co3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗