The crystal structure of MoO2(O2)H2O

Reid, Joel W.; Kaduk, James A.; Matei, Lidia

doi:10.1017/s0885715618000118

Cited by 3 publications

(3 citation statements)

References 22 publications

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“…Similar to the previously characterized MoO 2 (O 2 )H 2 O structure (Reid et al, 2018), this structure is characterized by double zigzag molybdate chains running parallel to the b-axis. The additional water molecule between molybdate chains in the current compound results in a less densely packed structure compared with MoO 2 (O 2 )H 2 O (the calculated densities are 2.988 and 3.511 g cm −3 , respectively).…”

Section: Resultssupporting

confidence: 72%

“…The RMS Cartesian displacement between the Rietveld refined atomic coordinates and the two DFT models are 0.2437 and 0.2446 Å, respectively (for DFT-O2 and DFT-O4). The RMS differences are higher than those obtained for previous molybdate structures refined using comparable data acquisition (Reid et al, 2017(Reid et al, , 2018. This probably reflects increased uncertainty in the correct Bragg intensities for the main phase because of the use of Le Bail refinement for the unknown impurity phase observed in the current data.…”

Section: Resultscontrasting

confidence: 64%

“…Chemistry development for target processing and Mo recycling related to LINAC production of 99 Mo recently led to the structural characterization of two molybdate compounds (Reid et al, 2017(Reid et al, , 2018. The phase described in this work appears comparable to a hydrated molybdenum peroxide phase documented previously in the Powder Diffraction File (ICDD, 2016), H 2 MoO 5 •H 2 O (PDF entry 00-041-0060), without determination of the crystal structure.…”

Section: Introductionmentioning

confidence: 59%

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The crystal structure of MoO₂(O₂)(H₂O)·H₂O

2019

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The crystal structure of MoO2(O2)(H2O)·H2O has been solved using parallel tempering with the FOX software package and refined using synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded monoclinic lattice parameters of a = 17.3355(5) Å, b = 3.83342(10) Å, c = 6.55760(18) Å, and β = 91.2114(27)° (Z = 4, space group I2/m). The structure is composed of double zigzag molybdate chains running parallel to the b-axis. The Rietveld refined structure was compared with density functional theory (DFT) calculations performed with CRYSTAL14, and shows comparable agreement with two DFT optimized structures of similar energy, which differ by the location of the molybdate coordinated water molecule. The true structure is likely a disordered combination of the two DFT optimized structures.

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Section: Resultssupporting

confidence: 72%

Section: Resultscontrasting

confidence: 64%

Section: Introductionmentioning

confidence: 59%

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The crystal structure of MoO₂(O₂)(H₂O)·H₂O

2019

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Using molybdenum carbiding to induce digestion of carbon in H2O2: A sustainable approach to eliminate radioactivity for hazardous graphite waste inherited from nuclear enterprise

Pang

Zhou

Jin

et al. 2022

Journal of Hazardous Materials

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Molybdenum Oxide Precursors that Promote the Low-Temperature Formation of High-Surface-Area Cubic Molybdenum (Oxy)nitride

et al. 2022

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Molybdenum nitrides and oxynitrides have been increasingly realized as (electro)catalysts for a variety of reactions. In this context, the cubic "γ-Mo 2 N", also known to contain oxygen in the bulk, is of particular interest. The γ phase is typically derived from ammonolysis of MoO 3 , and a high temperature is needed to fully react the stable MoO 2 intermediate that often forms along the reaction pathway. In this study, ammonolysis of atypical bronze (H x MoO 3 ) and peroxo (H 2 MoO 5 ) precursors was undertaken to avoid the formation of this undesired intermediate with the aim of synthesizing "γ-Mo 2 N" at reduced temperatures and thus with a high surface area. It was found, using in situ powder diffraction, that, when the phase I bronze (x ≈ 0.3) served as the precursor, MoO 2 formed as an intermediate and was retained in the reaction product until 700 °C. In contrast, ammonolysis of the phase III bronze (x ≈ 1.7) and of H 2 MoO 5 circumvented the MoO 2 intermediate. From these latter two precursors, "γ-Mo 2 N" was formed at the lowest maximum reaction temperatures reported in the literature, namely, 480 °C in the case of H x MoO 3 -III and 380 °C for H 2 MoO 5 . The resulting products displayed extremely high surface areas of 206 and 152 m 2 /g, respectively, presumably as a consequence of the low synthesis temperatures. While the H x MoO 3 -III precursor showed evidence of a topotactic transformation pathway, with morphological similarity between precursor and product phases, H 2 MoO 5 transformed via amorphization. Electrochemical characterization showed moderate activity for the hydrogen evolution reaction (HER), which increased after exposure to reducing potentials and loosely scaled with the catalystspecific surface area. This work points toward new low-temperature synthesis pathways for accessing molybdenum (oxy)nitrides with high surface areas.

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The crystal structure of MoO₂(O₂)H₂O

Cited by 3 publications

References 22 publications

The crystal structure of MoO₂(O₂)(H₂O)·H₂O

The crystal structure of MoO₂(O₂)(H₂O)·H₂O

Using molybdenum carbiding to induce digestion of carbon in H2O2: A sustainable approach to eliminate radioactivity for hazardous graphite waste inherited from nuclear enterprise

Molybdenum Oxide Precursors that Promote the Low-Temperature Formation of High-Surface-Area Cubic Molybdenum (Oxy)nitride

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