Octahedral Tilting in Homologous Perovskite Series CaMoO3-SrMoO3-BaMoO3 Probed by Temperature-Dependent EXAFS Spectroscopy
Abstract
:1. Introduction
2. Materials and Methods
3. Results and Discussion
3.1. Analysis of RDFs
3.2. Polyhedral Analysis
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
ADF | angular distribution function |
CA | configuration-averaged |
EA | evolutionary algorithm |
EXAFS | extended X-ray absorption fine structure |
FT | Fourier transform |
MT | muffin-tin |
RDF | radial distribution function |
RMC | reverse Monte Carlo |
XAS | X-ray absorption spectroscopy |
References
- Ma, T.; Jacobs, R.; Booske, J.; Morgan, D. Discovery and engineering of low work function perovskite materials. J. Mater. Chem. C 2021, 9, 12778–12790. [Google Scholar] [CrossRef]
- Nagai, I.; Shirakawa, N.; Ikeda, S.i.; Iwasaki, R.; Nishimura, H.; Kosaka, M. Highest conductivity oxide SrMoO3 grown by a floating-zone method under ultralow oxygen partial pressure. Appl. Phys. Lett. 2005, 87, 024105. [Google Scholar] [CrossRef]
- Kamata, K.; Nakamura, T.; Sata, T. Synthesis and properties of the metallic molybdate (IV) CaMoO3. Chem. Lett. 1975, 4, 81–86. [Google Scholar] [CrossRef]
- Radetinac, A.; Takahashi, K.S.; Alff, L.; Kawasaki, M.; Tokura, Y. Single-crystalline CaMoO3 and SrMoO3 films grown by pulsed laser deposition in a reductive atmosphere. Appl. Phys. Express 2010, 3, 073003. [Google Scholar] [CrossRef]
- Stoner, J.L.; Murgatroyd, P.A.E.; O’Sullivan, M.; Dyer, M.S.; Manning, T.D.; Claridge, J.B.; Rosseinsky, M.J.; Alaria, J. Chemical Control of Correlated Metals as Transparent Conductors. Adv. Funct. Mater. 2019, 29, 1808609. [Google Scholar] [CrossRef]
- Brixner, L. X-ray study and electrical properties of system BaxSr(1-x)MoO3. J. Inorg. Nucl. Chem. 1960, 14, 225–230. [Google Scholar] [CrossRef]
- Ferretti, A.; Rogers, D.; Goodenough, J. The relation of the electrical conductivity in single crystals of rhenium trioxide to the conductivities of Sr2MgReO6 and NaxWO3. J. Phys. Chem. Solids 1965, 26, 2007–2011. [Google Scholar] [CrossRef]
- Shannon, R.D. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Cryst. A 1976, 32, 751–767. [Google Scholar] [CrossRef]
- Yamanaka, S.; Kurosaki, K.; Maekawa, T.; Matsuda, T.; Kobayashi, S.i.; Uno, M. Thermochemical and thermophysical properties of alkaline-earth perovskites. J. Nucl. Mater. 2005, 344, 61–66. [Google Scholar] [CrossRef]
- Wang, S.; Mohammadi, M.; Dirba, I.; Hofmann, K.; Albert, B.; Alff, L.; Komissinskiy, P.; Molina-Luna, L. Molecular dynamics simulation of crystal structure and heat capacity in perovskite-type molybdates SrMoO3 and BaMoO3. Comput. Mater. Sci. 2021, 197, 110609. [Google Scholar] [CrossRef]
- Macquart, R.B.; Kennedy, B.J.; Avdeev, M. Neutron diffraction study of phase transitions in perovskite-type strontium molybdate SrMoO3. J. Solid State Chem. 2010, 183, 250–255. [Google Scholar] [CrossRef]
- de la Calle, C.; Alonso, J.; García-Hernández, M.; Pomjakushin, V. Neutron diffraction study and magnetotransport properties of stoichiometric CaMoO3 perovskite prepared by a soft-chemistry route. J. Solid State Chem. 2006, 179, 1636–1641. [Google Scholar] [CrossRef]
- Woodward, P.M. Octahedral tilting in perovskites. I. Geometrical considerations. Acta Cryst. B 1997, 53, 32–43. [Google Scholar] [CrossRef]
- Woodward, P.M. Octahedral Tilting in Perovskites. II. Structure Stabilizing Forces. Acta Cryst. B 1997, 53, 44–66. [Google Scholar] [CrossRef]
- Cammarata, A.; Rondinelli, J.M. Covalent dependence of octahedral rotations in orthorhombic perovskite oxides. J. Chem. Phys. 2014, 141, 114704. [Google Scholar] [CrossRef]
- Megaw, H. Crystal Structures: A Working Approach; Studies in Physics and Chemistry; TechBooks: Fairfax, VA, USA, 1973. [Google Scholar]
- Guzmán-Verri, G.; Brierley, R.; Littlewood, P. Cooperative elastic fluctuations provide tuning of the metal–insulator transition. Nature 2019, 576, 429–432. [Google Scholar] [CrossRef] [PubMed] [Green Version]
- Cappelli, E.; Hampel, A.; Chikina, A.; Guedes, E.B.; Gatti, G.; Hunter, A.; Issing, J.; Biskup, N.; Varela, M.; Dreyer, C.E.; et al. Electronic structure of the highly conductive perovskite oxide SrMoO3. Phys. Rev. Mater. 2022, 6, 075002. [Google Scholar] [CrossRef]
- Hampel, A.; Lee-Hand, J.; Georges, A.; Dreyer, C.E. Correlation-induced octahedral rotations in SrMoO3. Phys. Rev. B 2021, 104, 035102. [Google Scholar] [CrossRef]
- Krayzman, V.; Levin, I.; Woicik, J.C.; Proffen, T.; Vanderah, T.A.; Tucker, M.G. A combined fit of total scattering and extended X-ray absorption fine structure data for local-structure determination in crystalline materials. J. Appl. Crystallogr. 2009, 42, 867–877. [Google Scholar] [CrossRef]
- Vailionis, A.; Boschker, H.; Siemons, W.; Houwman, E.P.; Blank, D.H.A.; Rijnders, G.; Koster, G. Misfit strain accommodation in epitaxial ABO3 perovskites: Lattice rotations and lattice modulations. Phys. Rev. B 2011, 83, 064101. [Google Scholar] [CrossRef]
- Vitova, T.; Mangold, S.; Paulmann, C.; Gospodinov, M.; Marinova, V.; Mihailova, B. X-ray absorption spectroscopy of Ru-doped relaxor ferroelectrics with a perovskite-type structure. Phys. Rev. B 2014, 89, 144112. [Google Scholar] [CrossRef] [Green Version]
- Levin, I.; Krayzman, V.; Woicik, J.C. Local structure in perovskite BaSrTiO3: Reverse Monte Carlo refinements from multiple measurement techniques. Phys. Rev. B 2014, 89, 024106. [Google Scholar] [CrossRef]
- Levin, I.; Krayzman, V.; Playford, H.; Woicik, J.; Maier, R.; Lu, Z.; Bruma, A.; Eremenko, M.; Tucker, M. The mediation of bond strain by vacancies and displacive disorder in A-site-deficient perovskites. Acta Mater. 2021, 207, 116678. [Google Scholar] [CrossRef]
- Timoshenko, J.; Kuzmin, A.; Purans, J. EXAFS study of hydrogen intercalation into ReO3 using the evolutionary algorithm. J. Phys. Condens. Matter 2014, 26, 055401. [Google Scholar] [CrossRef] [PubMed] [Green Version]
- Welter, E.; Chernikov, R.; Herrmann, M.; Nemausat, R. A beamline for bulk sample x-ray absorption spectroscopy at the high brilliance storage ring PETRA III. AIP Conf. Proc. 2019, 2054, 040002. [Google Scholar] [CrossRef]
- Kuzmin, A.; Chaboy, J. EXAFS and XANES analysis of oxides at the nanoscale. IUCrJ 2014, 1, 571–589. [Google Scholar] [CrossRef] [Green Version]
- Timoshenko, J.; Kuzmin, A.; Purans, J. Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra. Comp. Phys. Commun. 2012, 183, 1237–1245. [Google Scholar] [CrossRef]
- Anspoks, A.; Marini, C.; Miyanaga, T.; Joseph, B.; Kuzmin, A.; Purans, J.; Timoshenko, J.; Bussmann-Holder, A. Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS. Rad. Phys. Chem. 2020, 175, 108072. [Google Scholar] [CrossRef]
- Timoshenko, J.; Anspoks, A.; Kalinko, A.; Kuzmin, A. Thermal disorder and correlation effects in anti-perovskite-type copper nitride. Acta Mater. 2017, 129, 61–71. [Google Scholar] [CrossRef] [Green Version]
- Kotomin, E.A.; Kuzmin, A.; Purans, J.; Timoshenko, J.; Piskunov, S.; Merkle, R.; Maier, J. Theoretical and experimental studies of charge ordering in CaFeO3 and SrFeO3 crystals. Phys. Status Solidi 2022, 259, 2100238. [Google Scholar] [CrossRef]
- Timoshenko, J.; Kuzmin, A. Wavelet data analysis of EXAFS spectra. Comp. Phys. Commun. 2009, 180, 920–925. [Google Scholar] [CrossRef]
- Ankudinov, A.L.; Ravel, B.; Rehr, J.J.; Conradson, S.D. Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure. Phys. Rev. B 1998, 58, 7565–7576. [Google Scholar] [CrossRef] [Green Version]
- Rehr, J.J.; Albers, R.C. Theoretical approaches to x-ray absorption fine structure. Rev. Mod. Phys. 2000, 72, 621–654. [Google Scholar] [CrossRef]
- Hedin, L.; Lundqvist, B.I. Explicit local exchange-correlation potentials. J. Phys. C Solid State Phys. 1971, 4, 2064. [Google Scholar] [CrossRef]
- Yang, Y.; Kawazoe, Y. Characterization of zero-point vibration in one-component crystals. EPL 2012, 98, 66007. [Google Scholar] [CrossRef] [Green Version]
- Ertl, A.; Hughes, J.; Pertlik, F.; Foit, F.; Wright, S.; Brandstatter, F.; Marler, B. Polyhedron distortions in tourmaline. Canad. Mineral. 2002, 40, 153–162. [Google Scholar] [CrossRef]
- Ketkaew, R.; Tantirungrotechai, Y.; Harding, P.; Chastanet, G.; Guionneau, P.; Marchivie, M.; Harding, D.J. OctaDist: A tool for calculating distortion parameters in spin crossover and coordination complexes. Dalton Trans. 2021, 50, 1086–1096. [Google Scholar] [CrossRef]
- Cumby, J.; Attfield, J.P. Ellipsoidal analysis of coordination polyhedra. Nat. Commun. 2017, 8, 14235. [Google Scholar] [CrossRef] [Green Version]
- Hui, Q.; Tucker, M.G.; Dove, M.T.; Wells, S.A.; Keen, D.A. Total scattering and reverse Monte Carlo study of the 105 K displacive phase transition in strontium titanate. J. Phys. Condens. Matter 2005, 17, S111–S124. [Google Scholar] [CrossRef]
- Bocharov, D.; Krack, M.; Rafalskij, Y.; Kuzmin, A.; Purans, J. Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size. Comp. Mater. Sci. 2020, 171, 109198. [Google Scholar] [CrossRef]
- Siwach, P.K.; Singh, H.K.; Srivastava, O.N. Low field magnetotransport in manganites. J. Phys. Condens. Matter 2008, 20, 273201. [Google Scholar] [CrossRef] [PubMed]
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Bakradze, G.; Kuzmin, A. Octahedral Tilting in Homologous Perovskite Series CaMoO3-SrMoO3-BaMoO3 Probed by Temperature-Dependent EXAFS Spectroscopy. Materials 2022, 15, 7619. https://doi.org/10.3390/ma15217619
Bakradze G, Kuzmin A. Octahedral Tilting in Homologous Perovskite Series CaMoO3-SrMoO3-BaMoO3 Probed by Temperature-Dependent EXAFS Spectroscopy. Materials. 2022; 15(21):7619. https://doi.org/10.3390/ma15217619
Chicago/Turabian StyleBakradze, Georgijs, and Alexei Kuzmin. 2022. "Octahedral Tilting in Homologous Perovskite Series CaMoO3-SrMoO3-BaMoO3 Probed by Temperature-Dependent EXAFS Spectroscopy" Materials 15, no. 21: 7619. https://doi.org/10.3390/ma15217619
APA StyleBakradze, G., & Kuzmin, A. (2022). Octahedral Tilting in Homologous Perovskite Series CaMoO3-SrMoO3-BaMoO3 Probed by Temperature-Dependent EXAFS Spectroscopy. Materials, 15(21), 7619. https://doi.org/10.3390/ma15217619