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Elucidation of the Off-Center Displaced Mo in Octahedral Coordination in Ba2MoO5

Hattem, Andries van; Geus, Laurent de; Sacristán, Ana; Dankelman, Robert; Couweleers, Sebastian; Hennig, Christoph; Griveau, Jean-Christophe; Colineau, Eric; Dardenne, Kathy ORCID iD icon 1; Rothe, Jörg ORCID iD icon 1; Pruessmann, Tim ORCID iD icon 1; Konings, Rudy J. M.; Smith, Anna L.
1 Institut für Nukleare Entsorgung (INE), Karlsruher Institut für Technologie (KIT)

Abstract:

The detailed crystal structure as well as the heat capacity at low temperature and standard entropy of Ba2MoO5 are reported for the first time. High-resolution X-ray and neutron diffraction were employed to reveal the structural features of this compound. Ba2MoO5 has a six-coordinated Mo and a strongly negative excess volume with respect to the binary oxides. X-ray absorption near edge structure (XANES) spectroscopy at the Mo K-edge shows Mo to be in the oxidation state 6+. The pre-edge peak in the XANES spectrum indicates a distorted octahedral environment, in line with the results from diffraction studies and FDMNES calculations. The standard entropy and heat capacity of Ba2MoO5 at 298.15 K, determined with a thermal-relaxation technique, are calculated to be respectively 223.2 ± 7 and 184.7 ± 5 J·K–1·mol–1. The obtained thermodynamic properties are discussed in the context of the literature reports on molybdate compounds.

Zugehörige Institution(en) am KIT Institut für Nukleare Entsorgung (INE)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 13.01.2025
Sprache Englisch
Identifikator ISSN: 0020-1669, 1520-510X
KITopen-ID: 1000177729
HGF-Programm 32.11.03 (POF IV, LK 01) Fundamental Scientific Aspects
Erschienen in Inorganic Chemistry
Verlag American Chemical Society (ACS)
Band 64
Heft 1
Seiten 674–681
Vorab online veröffentlicht am 01.01.2025
Nachgewiesen in OpenAlex
Scopus
Web of Science
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Verlagsausgabe §
DOI: 10.5445/IR/1000177729
Veröffentlicht am 08.01.2025
Seitenaufrufe: 39
seit 08.01.2025
Downloads: 22
seit 13.01.2025
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