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Research Article | Open Access

Quantifying structural distortion manipulation for desired perovskite phase: Part Ⅱ. Three-step workflow to reveal phase evolution logic

Cheng Fanga,bHong Wanga,b,c,d( )Siqi Shie,f,( )
State Key Laboratory of Green Building Materials, China Building Materials Academy, Beijing, 100024, China
Beijing Key Laboratory of Solar Energy and Building Energy-saving Glass Materials Processing Technology, China Building Materials Academy, Beijing, 100024, China
Materials Genome Initiative Center, Shanghai Jiao Tong University, Shanghai, 200240, China
School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China
School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, China
Materials Genome Institute, Shanghai University, Shanghai, 200444, China

Peer review under responsibility of The Chinese Ceramic Society.

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Abstract

Distortion manipulation emerges as an efficient approach to obtain desired perovskite phases for various applications. In part Ⅰ of this study, we propose a paradigm to quantify the structural distortion manipulation, which enables us to obtain desired perovskite phases by translating relevant materials research into a single mathematical question. As part Ⅱ of this continuous study, we construct normalized structures by introducing all possible couplings of dominant distortions into a cubic supercell and then compare them with variously shaped primitive/conventional cells known in the database. The structure comparison demonstrates that distortions are the only cause for phase and property variations. This confirms that our proposed distortion parameters can be directly used to construct phases, providing theoretical support for the paradigm in Part Ⅰ. Given the limited number of distortion types, we identify that the positional relations involved in distortion arrangements and couplings are the keys to describe numerous phases. Furtherly, a three-step workflow is proposed with core contents related to the positional relation, distortion hierarchy, and distortion-component-generation ordering in spatial dimension, respectively. The definition basis and value changes of distortion/model parameters in this workflow illustration provide guidelines about how to reveal the logic behind the perovskite phase evolution.

References

[1]

Fang, Wang H, Shi SQ. Quantifying structural distortion manipulation for desired perovskite phase: Part Ⅰ. paradigm demonstration in tungsten oxides. J Materiomics 2024;10(2):293–303. https://doi.org/10.1016/j.jmat.2023.06.003.

[2]

Haumont R, Bouvier P, Pashkin A, Rabia K, Frank S, Dkhil B, et al. Effect of high pressure on multiferroic BiFeO3. Phys Rev B 2009;79:184110.

[3]

Amat A, Mosconi E, Ronca E, Quarti C, Umari P, Nazeeruddin MK, et al. Cation-induced band-gap tuning in organohalide perovskites: interplay of spin–orbit coupling and octahedra tilting. Nano Lett 2014;14:3608–16.

[4]

García-Martín S, Alario-Franco MA, Ehrenberg H, Rodríguez-Carvajal J, Amador U. Crystal structure and microstructure of some LaLiTiO3 oxides: an example of the complementary use of electron diffraction and microscopy and synchrotron X-ray diffraction to study complex materials. J Am Chem Soc 2004;126:3587–96.

[5]

Kalaiselvi CR, Senthil TS, Shankar MV, Sasirekha V. Solvothermal fusion of Ag- and N-doped LiTaO3 perovskite nanospheres for improved photocatalytic hydrogen production. Appl Organomet Chem 2021;35:e6207.

[6]

Peng B, Hu YC, Murakami SC, Zhang TT, Monserrat B. Topological phonons in oxide perovskites controlled by light. Sci Adv 2020;6:eabd1618.

[7]

Kim TH, Puggioni D, Yuan Y, Xie L, Zhou H, Campbell N, et al. Polar metals by geometric design. Nature 2016;533:68–72.

[8]

Prasanna R, Gold-Parker A, Leijtens T, Conings B, Babayigit A, Boyen H-G, et al. Band gap tuning via lattice contraction and octahedral tilting in perovskite materials for photovoltaics. J Am Chem Soc 2017;139:11117–24.

[9]

Retuerto M, Li MR, Ignatov A, Croft M, Ramanujachary KV, Chi S, et al. Polar and magnetic layered A-site and rock salt B-site-ordered NaLnFeWO6 (Ln = La, Nd) perovskites. Inorg Chem 2013;52:12482–91.

[10]

Woodward PM, Sleight AW, Vogt T. Ferroelectric tungsten trioxide. J Solid State Chem 1997;131:9–17.

[11]

Megaw HD. The seven phases of sodium niobate. Ferroelectrics 1974;7:87–9.

[12]

Ong SP, Richards WD, Jain A, Hautier G, Kocher M, Cholia S, et al. Python materials genomics (pymatgen): a robust, open-source python library for materials analysis. Comput Mater Sci 2013;68:314–9.

[13]

Glazer AM. The classification of tilted octahedra in perovskites. Acta Crystallogr 1972;B28:3384–92.

[14]

Swainson I, Chi L, Her J-H, Cranswick L, Stephens P, Winkler B, et al. Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH3NH3SnBr3. Acta Crystallogr 2010;B66:422–9.

[15]

Tanaka K, Konishi M, Marumo F. Electron-density distribution in crystals of KCuF3 with Jahn–Teller distortion. Acta Crystallogr 1979;B35:1303–8.

[16]
Source code for pymatgen.analysis.structure_matcher. https://pymatgen.org/_modules/pymatgen/analysis/structure_matcher.html#StructureMatcher.fit. [Accessed 7 May 2023].
[17]

Woodward PM, Sleight AW, Vogt T. Structure refinement of triclinic tungsten trioxide. J Phys Chem Solid 1995;56:1305–15.

[18]

Hjelm A, Granqvist CG, Wills JM. Electronic structure and optical properties of WO3, LiWO3, NaWO3, and HWO3. Phys Rev B 1996;54:2436–45.

[19]

Zheng HD, Ou JZ, Strano MS, Kaner RB, Mitchell A, Kalantar-zadeh K. Nanostructured tungsten oxide – properties, synthesis, and applications. Adv Funct Mater 2011;21:2175–96.

[20]

Balázsi C, Farkas-Jahnke M, Kotsis I, Petrás L, Pfeifer J. The observation of cubic tungsten trioxide at high-temperature dehydration of tungstic acid hydrate. Solid State Ionics 2001;141–142:411–6.

[21]

Woodward PM, Sleight AW, Vogt T. Ferroelectric tungsten trioxide. J Solid State Chem 1997;131:9–17.

[22]

Sundberg M. The crystal and defect structures of W25O73, a member of the homologous series WnO3n-2. Acta Crystallogr 1976;B32:2144–9.

[23]

Magnéli A. Structures of the ReO3-type with recurrent dislocations of atoms: 'homologous series' of molybdenum and tungsten oxides. Acta Crystallogr 1953;6:495–500.

[24]

Pryde AKA, Dove MT. On the sequence of phase transitions in tridymite. Phys Chem Miner 1998;26:171–9.

[25]

Graetsch HA. Monoclinic AlPO4 tridymite at 473 and 463 K from X-ray powder data. Acta Crystallogr 2002;C58. i18–i20.

[26]

Chi L, Swainson I, Cranswick L, Her J-H, Stephens P, Knop O. The ordered phase of methylammonium lead chloride CH3ND3PbCl3. J Solid State Chem 2005;178:1376–85.

[27]

Parise JB, , Sleight AW. A new modification of ReO3-type MoO3 and the deuterated intercalation compound from which it is derived: D0.99MoO3, Mat. Res Bull 1987;22:803–11.

[28]

Glazer AM, Megaw HD. Studies of the lattice parameters and domains in the phase transitions of NaNbO3. Acta Crystallogr 1973;A29:489–95.

[29]

Wells M, Megaw HD. The structures of NaNbO3 and Na0.975K0.025NbO3. Proc Phys Soc 1961;78:1258–9.

Journal of Materiomics
Pages 304-314
Cite this article:
Fang C, Wang H, Shi S. Quantifying structural distortion manipulation for desired perovskite phase: Part Ⅱ. Three-step workflow to reveal phase evolution logic. Journal of Materiomics, 2024, 10(2): 304-314. https://doi.org/10.1016/j.jmat.2023.06.002

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Received: 12 May 2023
Revised: 03 June 2023
Accepted: 05 June 2023
Published: 01 July 2023
© 2023 The Authors.

This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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