| 001 | 848119 | ||
| 005 | 20240712084554.0 | ||
| 024 | 7 | _ | |a 10.1021/acs.inorgchem.8b00463 |2 doi |
| 024 | 7 | _ | |a 0020-1669 |2 ISSN |
| 024 | 7 | _ | |a 1520-510X |2 ISSN |
| 024 | 7 | _ | |a pmid:29714481 |2 pmid |
| 024 | 7 | _ | |a WOS:000433013600026 |2 WOS |
| 024 | 7 | _ | |a altmetric:42195017 |2 altmetric |
| 037 | _ | _ | |a FZJ-2018-03395 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Murphy, Gabriel L. |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Unexpected Crystallographic Phase Transformation in Nonstoichiometric SrUO 4– x : Reversible Oxygen Defect Ordering and Symmetry Lowering with Increasing Temperature |
| 260 | _ | _ | |a Washington, DC |c 2018 |b American Chemical Society |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1599628014_20284 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a In situ synchrotron powder X-ray diffraction measurements have demonstrated that SrUO4 undergoes a reversible phase transformation under reducing conditions at high temperatures, associated with the ordering of oxygen defects resulting in a lowering of crystallographic symmetry. When substoichiometric rhombohedral α-SrUO4–x, in space group R3̅m with disordered in-plane oxygen defects, is heated above 200 °C in a hydrogen atmosphere it undergoes a first order phase transformation to a (disordered) triclinic polymorph, δ-SrUO4–x, in space group P1̅. Continued heating to above 450 °C results in the appearance of superlattice reflections, due to oxygen-vacancy ordering forming an ordered structure δ-SrUO4–x. Cooling δ-SrUO4–x toward room temperature results in the reformation of the rhombohedral phase α-SrUO4–x with disordered defects, confirming the reversibility of the transformation. This suggests that the transformation, resulting from oxygen vacancy ordering, is not a consequence of sample reduction or decomposition, but rather represents a change in the energetics of the system. A strong reducing atmosphere is required to generate a critical amount of oxygen defects in α-SrUO4–x to enable the transformation to δ-SrUO4–x but once formed the transformation between these two phases can be induced by thermal cycling. The structure of δ-SrUO4–x at 1000 °C was determined using symmetry representation analysis, with the additional reflections indexed to a commensurate distortion vector k = ⟨1/4 1/4 3/4⟩. The ordered 2D layered triclinic structure of δ-SrUO4–x can be considered a structural distortion of the disordered 2D layered rhombohedral α-SrUO4–x structure through the preferential rearrangement of the in-plane oxygen vacancies. Ab initio calculations using density functional theory with self-consistently derived Hubbard U parameter support the assigned ordered defect superstructure model. Entropy changes associated with the temperature dependent short-range ordering of the reduced U species are believed to be important and these are discussed with respect to the results of the ab initio calculations. |
| 536 | _ | _ | |a 161 - Nuclear Waste Management (POF3-161) |0 G:(DE-HGF)POF3-161 |c POF3-161 |f POF III |x 0 |
| 536 | _ | _ | |a Atomistic modeling of radionuclide-bearing materials for safe management of high level nuclear waste. (jara0037_20181101) |0 G:(DE-Juel1)jara0037_20181101 |c jara0037_20181101 |f Atomistic modeling of radionuclide-bearing materials for safe management of high level nuclear waste. |x 1 |
| 536 | _ | _ | |a Investigation of the new materials for safe management of high level nuclear waste. (jara0038_20121101) |0 G:(DE-Juel1)jara0038_20121101 |c jara0038_20121101 |f Investigation of the new materials for safe management of high level nuclear waste. |x 2 |
| 588 | _ | _ | |a Dataset connected to CrossRef |
| 700 | 1 | _ | |a Wang, Chun-Hai |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Beridze, George |0 P:(DE-Juel1)156345 |b 2 |
| 700 | 1 | _ | |a Zhang, Zhaoming |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Kimpton, Justin A. |0 P:(DE-HGF)0 |b 4 |
| 700 | 1 | _ | |a Avdeev, Maxim |0 0000-0003-2366-5809 |b 5 |
| 700 | 1 | _ | |a Kowalski, Piotr |0 P:(DE-Juel1)137024 |b 6 |
| 700 | 1 | _ | |a Kennedy, Brendan J. |0 0000-0002-7187-4579 |b 7 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acs.inorgchem.8b00463 |g Vol. 57, no. 10, p. 5948 - 5958 |0 PERI:(DE-600)1484438-2 |n 10 |p 5948 - 5958 |t Inorganic chemistry |v 57 |y 2018 |x 1520-510X |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/848119/files/acs.inorgchem.8b00463.pdf |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/848119/files/acs.inorgchem.8b00463.gif?subformat=icon |x icon |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/848119/files/acs.inorgchem.8b00463.jpg?subformat=icon-1440 |x icon-1440 |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/848119/files/acs.inorgchem.8b00463.jpg?subformat=icon-180 |x icon-180 |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/848119/files/acs.inorgchem.8b00463.jpg?subformat=icon-640 |x icon-640 |y Restricted |
| 909 | C | O | |p VDB |o oai:juser.fz-juelich.de:848119 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 6 |6 P:(DE-Juel1)137024 |
| 913 | 1 | _ | |a DE-HGF |l Nukleare Entsorgung und Sicherheit sowie Strahlenforschung |1 G:(DE-HGF)POF3-160 |0 G:(DE-HGF)POF3-161 |2 G:(DE-HGF)POF3-100 |v Nuclear Waste Management |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |b Energie |
| 914 | 1 | _ | |y 2018 |
| 915 | _ | _ | |a Nationallizenz |0 StatID:(DE-HGF)0420 |2 StatID |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |b INORG CHEM : 2015 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0310 |2 StatID |b NCBI Molecular Biology Database |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0600 |2 StatID |b Ebsco Academic Search |
| 915 | _ | _ | |a Peer Review |0 StatID:(DE-HGF)0030 |2 StatID |b ASC |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Thomson Reuters Master Journal List |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0110 |2 StatID |b Science Citation Index |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |
| 915 | _ | _ | |a IF < 5 |0 StatID:(DE-HGF)9900 |2 StatID |
| 920 | _ | _ | |l yes |
| 920 | 1 | _ | |0 I:(DE-Juel1)IEK-6-20101013 |k IEK-6 |l Nukleare Entsorgung und Reaktorsicherheit |x 0 |
| 920 | 1 | _ | |0 I:(DE-82)080012_20140620 |k JARA-HPC |l JARA - HPC |x 1 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)IEK-6-20101013 |
| 980 | _ | _ | |a I:(DE-82)080012_20140620 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)IFN-2-20101013 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|
Gast ::