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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ReO2 by Materials Project

ReO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (1.97 Å) and four longer (2.04 Å) Re–O bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Re4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReO2 by Materials Project

ReO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Re4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are two shorter (2.00 Å) and four longer (2.03 Å) Re–O bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Re4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Conversion of (NH 4 ) 2 [ReF 6 ] into ReO 2 mixed phases: A thermal analysis study

We report the thermal behavior of (NH 4 ) 2 [ReF 6 ] was evaluated in an alumina crucible using simultaneous thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC) in an argon atmosphere. The TGA of (NH 4 ) 2 [ReF 6 ] is characterized by a single step decomposition while the DSC exhibits two exothermic peaks. Powder X-ray diffraction (PXRD) analyses of the decomposition products show the presence of a mixed ReO 2 phase. The formation of ReO2 is driven by the reaction of (NH 4 ) 2 [ReF 6 ] with Al 2 O 3 at the grain boundary of the alumina crucible. XRD peak broadenings due to the combined effect of crystallite size and lattice strain were evaluated using both Scherrer and Williamson-Hall methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Thermophysical Properties of TcO2

Technetium-99 is a highly radioactive isotope with a long half-life that is common in nuclear waste. It volatizes at a low temperature, which poses a significant challenge to the clean-up and containment processes. Due to difficulties in purifying technetium compounds, their thermophysical properties have not been measured or calculated. Here, first principle methods are used along with the quasi quasi-harmonic harmonic approximation to compute the Debye temperature, volumetric thermal expansion coefficient, bulk modulus, and heat capacity of rutile TcO2 for temperatures ranging from 0 to 1500 K and applied pressures ranging from 0 to 255 GPa. The computed atomic structures agree well with the results from diffraction measurements. The computed thermophysical properties are in the neighborhood of other rutile metal oxides and, in particular, are within approximately 10–13% of rutile ReO2, which is frequently used as a substitute for TcO2 in experimental studies.

Zhong, Hong↗
NASA NTRS2006

Oxygen Fugacity at High Pressure: Equations of State of Metal-Oxide Pairs

Oxygen fugacity (fO2) varies by orders of magnitude in nature, and can induce profound changes in the chemical state of a substance, and also in the chemical equilibrium of multicomponent systems. One prominent area in high pressure geochemistry, in which fO2 is widely recognized as a principal controlling factor, is that of metal-silicate partitioning of siderophile trace elements (e.g., [1]). Numerous experiments have shown that high pressures and temperatures can significantly affect metal/silicate partitioning of siderophile and moderately siderophile elements. Parameterization of these experimental results over P, T, X, and fO2 can allow the observed siderophile element composition of the mantle to be associated with particular thermodynamic conditions [2]. However, this is best done only if quantitative control exists over each thermodynamic variable relevant to the experiments. The fO2 values for many of these partitioning experiments were determined relative to a particular metal-oxide buffer (e.g., Fe-FeO (IW), Ni-NiO (NNO), Co-CoO, Re-ReO2 (RRO)), but the parameterization of all experimental results is weakened by the fact that the pressure-induced relative changes between these buffer systems are imprecisely known.

Campbell A. J.↗