Research progress of synthesis of high-performance perovskites and its derivatives based on polyhedral distortion

Fang Cheng; Wang Hong; Shi Si-Qi

doi:10.7498/aps.72.20230947

Abstract

Corner-shared coordination polyhedral crystals (CSCPCs) represented by perovskites have unique and various properties in optics, electrics, and magnetism, leading to their broad applications such as in serving as ferroelectric material, fast ionic conductors, and electro/photo-catalysts. However, the excellent properties are owned only by a very small fraction of CSCPS phases. How to obtain such phases through structural operation has always been a research hotspot and a bottleneck in related fields. Herein, we review the recent research progress of the synthesis of high-performance CSCPC materials from the perspective of phase structure, in order to clarify the intrinsic rules of phase evolution and reveal the mechanism behind the phase manipulation. We first systematically summarize the types of polyhedra and crystal frameworks in CSCPCs and classify the polyhedral distortions as three main types, i.e. cation displacements, polyhedral rotations, and deformations. Based on that, we further analyze and conclude different material synthesis methods. We find that most traditional synthesis methods rely on the phase transitions induced by the change of external physical conditions at a macroscopic level, such as composition, temperature, and pressure. Recently, there was an emerging synthesis method focusing on the microscopic manipulation of polyhedral geometry and topology, such as phase constructions according to tolerance-factor and substrate-proximity effects. The macroscopic synthesis methods and the microscopic synthesis methods share the same phase manipulation mechanism: making crystals transit into the structure-specified phases by inducing polyhedral distortions. The only difference is that the latter is more target-oriented, but its applications are currently limited to octahedral coordination tilt/rotation systems. Expanding its application scope is still a challenge. In addition, we propose two aspects that may be useful in optimizing the synthesis method: one is to clarify the origin of induced distortions and the interaction between different distortions, and the other is to customize the guidelines based on computer science. We hope that the research progress reviewed in this article can provide some valuable references and inspirations for designing and synthesizing the high-performance CSCPC materials.

Keywords:

corner-shared coordination polyhedral crystal /
polyhedral distortion /
phase evolution /
property manipulation /
synthesis method

Authors and contacts

1.
State Key Laboratory of Green Building Materials, China Building Materials Academy, Beijing 100024, China
2.
Beijing Key Laboratory of Solar Energy and Building Energy-saving Glass Materials Processing Technology, China Building Materials Academy, Beijing 100024, China
3.
Materials Genome Initiative Center, Shanghai Jiao Tong University, Shanghai 200240, China
4.
School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
5.
Zhang Jiang Institute for Advanced Study, Shanghai Jiao Tong University, Shanghai 201203, China
6.
School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China
7.
Materials Genome Institute, Shanghai University, Shanghai 200444, China

Corresponding author: Wang Hong, hongwang2@sjtu.edu.cn ; Shi Si-Qi, sqshi@shu.edu.cn

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References

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[4]	Retuerto M, Li M R, Ignatov A, Croft M, Ramanujachary K V, Chi S, Hodges J P, Dachraoui W, Hadermann J, Tran T T, Halasyamani P S, Grams C P, Hemberger J, Greenblatt M 2013 Inorg. Chem. 52 12482 Google Scholar
[5]	Chi L, Swainson I, Cranswick L, Her J H, Stephens P, Knop O 2005 J. Solid State Chem. 178 1376 Google Scholar
[6]	Slater P R, Irvine J T S, Ishihara T, Takita Y 1998 Solid State Ionics 107 319 Google Scholar
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[9]	Lanfredi S, Gênova D H M, Brito I A O, Lima A R F, Nobre M A L 2011 J. Solid State Chem. 184 990 Google Scholar
[10]	Megaw H D, Darlington C N W 1975 Acta Cryst. A31 161
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[12]	Haumont R, Kornev I A, Lisenkov S, Bellaiche L, Kreisel J, Dkhil B 2008 Phys. Rev. B 78 134108 Google Scholar
[13]	Moriyama T, Kan A, Ogawa H 2013 Mater. Sci. Eng. B 178 875 Google Scholar
[14]	Bechtel J S, Van der Ven A 2018 Phys. Rev. Mater. 2 025401 Google Scholar
[15]	Drathen C, Nakagawa T, Crichton W A, Hill A H, Ohishi Y, Margadonna S 2015 J. Mater. Chem. C 3 4321 Google Scholar
[16]	Vailionis A, Boschker H, Siemons W, Houwman E P, Blank D H A, Rijnders G, Koster G 2011 Phys. Rev. B 83 064101
[17]	Barnes P W, Lufaso M W, Woodward P M 2006 Acta Cryst. B62 384
[18]	Zhang Y R, Motohashi T, Masubuchi Y, Kikkawa S 2011 J. Ceram. Soc. Jpn. 119 581 Google Scholar
[19]	Fischer P, Polomska M, Sosnowska I, Szymański M 1980 J. Phys. C Solid St. Phys. 13 1931 Google Scholar
[20]	Haumont R, Bouvier P, Pashkin A, Rabia K, Frank S, Dkhil B, Crichton W A, Kuntscher C A, Kreisel J 2009 Phys. Rev. B 79 184110 Google Scholar
[21]	Gómez-Salces S, Aguado F, Rodríguez F, Valiente R, González J, Haumont R, Kreisel J 2012 Phys. Rev. B 85 144109 Google Scholar
[22]	Huband S, Keeble D S, Zhang N, Glazer A M, Bartasyte A, Thomas P A 2017 J. Appl. Phys. 121 024102 Google Scholar
[23]	Adem U, Nugroho A A, Meetsma A, Palstra T T M 2007 Phys. Rev. B 75 014108 Google Scholar
[24]	Graetsch H A, Schreuer J, Burianek M, Mühlberg M 2012 J. Solid State Chem. 196 255 Google Scholar
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[30]	Labbé P, Leligny H, Raveau B, Schneck J, Tolédano J C 1989 J. Phys. Condens. Matter 2 25
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[35]	Vogt T, Woodward P M, Hunter B A 1999 J. Solid State Chem. 144 209 Google Scholar
[36]	Dong Y Q, Ma Z Y, Luo Z L, Zhou H, Fong D D, Wu W B, Gao C 2019 Adv. Mater. Interfaces 6 1900644 Google Scholar
[37]	Kim T H, Puggioni D, Yuan Y, Xie L, Zhou H, Campbell N, Ryan P J, Choi Y, Kim J W, Patzner J R, Ryu S, Podkaminer J P, Irwin J, Ma Y, Fennie C J, Rzchowski M S, Pan X Q, Gopalan V, Rondinelli J M, Eom C B 2016 Nature 533 68 Google Scholar
[38]	Glazer A M 1972 Acta Cryst. B28 3384
[39]	Glazer A M, Megaw H D 1973 Acta Cryst. A29 489
[40]	Chang H Y, Sivakumar T, Ok K M, Shiv Halasyamani P 2008 Inorg. Chem. 47 8511 Google Scholar
[41]	Gao B T, Liu H, Zhou Z Y, Deng S Q, Sun J L, Chen J 2021 Inorg. Chem. 60 3232 Google Scholar
[42]	Xia W R, Wu H, Xue P J, Zhu X H 2018 Nanoscale Res. Lett. 13 135 Google Scholar
[43]	Graetsch H A 2002 Acta Cryst. C58 i18
[44]	Li Z Y, Cho Y J, Li X, Li X Y, Aimi A, Inaguma Y, Alonso J A, Fernandez-Diaz M T, Yan J Q, Downer M C, Henkelman G, Goodenough J B, Zhou J S 2018 J. Am. Chem. Soc. 140 2214 Google Scholar
[45]	Darlington C N W, Knight K S 1999 Acta Cryst. B55 24
[46]	Ahn K H, Lookman T, Bishop A R 2004 Nature 428 401 Google Scholar
[47]	Chakhmouradian A R, Ross K, Mitchell R H, Swainson I 2001 Phys. Chem. Miner. 28 277 Google Scholar
[48]	Morita K, Davies D W, Butler K T, Walsh A 2022 Chem. Mater. 34 562 Google Scholar
[49]	Lin K, Gong P F, Sun J, Ma H Q, Wang Y, You L, Deng J X, Chen J, Lin Z S, Kato K C, Wu H, Huang Q Z, Xing X R 2016 Inorg. Chem. 55 2864 Google Scholar
[50]	Jones G O, Thomas P A 2002 Acta Cryst. B58 168
[51]	Peng B, Hu Y C, Murakami S C, Zhang T T, Monserrat B 2020 Sci. Adv. 6 eabd1618 Google Scholar
[52]	Yoshida S, Akamatsu H, Hayashi K 2021 Phys. Rev. Lett. 127 215701 Google Scholar
[53]	方成, 汪洪, 施思齐 2016 65 168201 Google Scholar Fang C, Wang H, Shi S Q 2016 Acta Phys. Sin. 65 168201 Google Scholar
[54]	Goldschmidt V M 1926 Naturwiss 14 477 Google Scholar
[55]	Prasanna R, Gold-Parker A, Leijtens T, Conings B, Babayigit A, Boyen H G, Toney M F, McGehee M D 2017 J. Am. Chem. Soc. 139 11117 Google Scholar
[56]	Ming C, Yang K, Zeng H, Zhang S B, Sun Y Y 2020 Mater. Horiz. 7 2985 Google Scholar
[57]	Zhong Q, Dahn J R, Colbow K 1992 Phys. Rev. B 46 2554 Google Scholar
[58]	Min T, Choi W, Seo J, Han G, Song K, Ryu S, Lee H, Lee J, Eom K, Eom C B, Jeong H Y, Kim Y M, Lee J, Oh S H 2021 Sci. Adv. 7 eabe9053 Google Scholar
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[63]	Li Z Z, Xu Q C, Sun Q D, Hou Z F, Yin W J 2019 Adv. Funct. Mater. 29 1807280 Google Scholar
[64]	Park H, Ali A, Mall R, Bensmail H, Sanvito S, El-Mellouhi F 2021 Mach. Learn. Sci. Technol. 2 025030 Google Scholar
[65]	Priyadarshini R, Joardar H, Bisoy S K, Badapanda T 2023 Solid State Commun. 361 115062 Google Scholar
[66]	Behara S, Poonawala T, Thomas T 2021 Comp. Mater. Sci. 188 110191 Google Scholar
[67]	Ghosh A, Palanichamy G, Trujillo D P, Shaikh M, Ghosh S 2022 Chem. Mater. 34 7563 Google Scholar
[68]	Pilania G, Balachandran P V, Gubernatis J E, Lookman T 2015 Acta Cryst. B71 507

Cited By

图 1 部分CSCPC的结构、晶格骨架和畸变类型的示意图　(a)由配位八面体构成的类钙钛矿结构和(b)由配位四面体构成的方钠石结构, 以及根据二者分别推演出的(d)简立方的(三维)晶格骨架和(e)球状的(高维度)晶格骨架; (c) 拉伸状的Jahn-Teller畸变和 (f) C₄类型的二阶Jahn-Teller畸变. 黄球、蓝球和红球分别代表A, B和X位的原子/离子

Figure 1. Demonstration examples of some CSCPC structures, crystal frameworks and distortion types: (a) Perovskite-like structure constructed by coordination octahedra; (b) sodalite structure constructed by coordination tetrahedra; (d) simple cubic framework (three dimensions, derived from (a)); (e) globular framework (more than three dimensions, derived from (b)); (c) octahedral elongation of Jahn-Teller distortion; (f) C₄ type of second-order Jahn-Teller distortion. Atoms/Ions at A, B and X sites are represented by yellow, blue and red spheres, respectively.

DownLoad: Full-Size Img PowerPoint

图 2 BaTiO₃在光载流子浓度n分别为(a) 0.07 e/f.u.和(b) 0.12 e/f.u.时的体布里渊区中由第十和第十一声子分支形成的节线和节环, 以及两种光载流子浓度n下分别对应的声子色散(c)和(d), 引用自文献[51]

Figure 2. Nodal lines and nodal rings formed by the 10th and 11th phonon branches in the bulk Brillouin zone for photoexcited carrier concentrations n of (a) 0.07 and (b) 0.12 e/f.u. in BaTiO₃; The corresponding phonon dispersions are shown in (c) and (d), respectively. Four images are cited from Ref. [51].

DownLoad: Full-Size Img PowerPoint

图 4 (a) 中心对称的NdNiO₃生长在LaAlO₃的(111)面上形成的A_u偏移(蓝线)和B_u偏移(红线)的体系的中心声子模随八面体倾斜角度Θ变化的函数图, 其中转动体系为a^– a^– c⁰且同相位转角ξ = 0°; (b)—(d) 不稳定的A_u偏移和B_u偏移模式下八面体的倾斜角度Θ和转动角度ξ的变化导致的能量增加; (e) 用于测量Nd偏移幅度δ的电子密度图; (f) 用于测量八面体倾斜角度Θ的STEM-ABF图; 引用自文献[37]中的6幅图

Figure 4. (a) Calculated zone-centre phonon modes with A_u (blue line) and B_u (red line) symmetry for a centrosymmetric NdNiO₃ on LaAlO₃ (111) with varying degree of the a^– a^– c⁰ tilt angle Θ with the in-phase rotation angle ξ = 0°; (b)–(d) energetic gain for varying octahedral tilt Θ and rotation ξ angles with the unstable A_u or B_u modes; (e) image of electron density map for measuring Nd displacement δ; (f) STEM-ABF image for measuring octahedral tilt angle (Θ). Six images are cited from Ref. [37]

DownLoad: Full-Size Img PowerPoint

图 3 (a) 无畸变的立方、(b) 存在八面体倾斜、(c) 出现晶格收缩时的钙钛矿晶格图; (d) 含铅和锡的钙钛矿FA_1–xCs_xMI₃ (M = Sn, Pb)的光学带隙随铯含量变化的函数; 引用自文献[55]

Figure 3. Perovskite lattice diagrams: (a) Undistorted cubic; (b) with octahedral tilting; (c) with lattice contraction. (d) Optical band gap of lead- and tin-based perovskites FA_1–xCs_xMI₃ (M = Sn, Pb) as a function of cesium content. Four images are cited from Ref. [55]

DownLoad: Full-Size Img PowerPoint

map

[1]	Koegel A A, Mozur E M, Oswald I W H, Jalarvo N H, Prisk T R, Tyagi M, Neilson J R 2022 J. Am. Chem. Soc. 144 1313 Google Scholar
[2]	Gao J, Li W, Liu J, Li Q, Li J F 2022 Research 2022 9782343
[3]	Surta T W, Whittle T A, Wright M A, Niu H J, Gamon J, Gibson Q D, Daniels L M, Thomas W J, Zanella M, Shepley P M, Li Y, Goetzee-Barral A, Bell A J, Alaria J, Claridge J B, Rosseinsky M J 2021 J. Am. Chem. Soc. 143 1386 Google Scholar
[4]	Retuerto M, Li M R, Ignatov A, Croft M, Ramanujachary K V, Chi S, Hodges J P, Dachraoui W, Hadermann J, Tran T T, Halasyamani P S, Grams C P, Hemberger J, Greenblatt M 2013 Inorg. Chem. 52 12482 Google Scholar
[5]	Chi L, Swainson I, Cranswick L, Her J H, Stephens P, Knop O 2005 J. Solid State Chem. 178 1376 Google Scholar
[6]	Slater P R, Irvine J T S, Ishihara T, Takita Y 1998 Solid State Ionics 107 319 Google Scholar
[7]	García-Martín S, Alario-Franco M A, Ehrenberg H, Rodríguez-Carvajal J, Amador U 2004 J. Am. Chem. Soc. 126 3587 Google Scholar
[8]	Dachraoui W, Hadermann J, Abakumov A M, Tsirlin A A, Batuk D, Glazyrin K, McCammon C, Dubrovinsky L, Tendeloo G V 2012 Chem. Mater. 24 1378 Google Scholar
[9]	Lanfredi S, Gênova D H M, Brito I A O, Lima A R F, Nobre M A L 2011 J. Solid State Chem. 184 990 Google Scholar
[10]	Megaw H D, Darlington C N W 1975 Acta Cryst. A31 161
[11]	King G, Woodward P M 2010 J. Mater. Chem. 20 5785 Google Scholar
[12]	Haumont R, Kornev I A, Lisenkov S, Bellaiche L, Kreisel J, Dkhil B 2008 Phys. Rev. B 78 134108 Google Scholar
[13]	Moriyama T, Kan A, Ogawa H 2013 Mater. Sci. Eng. B 178 875 Google Scholar
[14]	Bechtel J S, Van der Ven A 2018 Phys. Rev. Mater. 2 025401 Google Scholar
[15]	Drathen C, Nakagawa T, Crichton W A, Hill A H, Ohishi Y, Margadonna S 2015 J. Mater. Chem. C 3 4321 Google Scholar
[16]	Vailionis A, Boschker H, Siemons W, Houwman E P, Blank D H A, Rijnders G, Koster G 2011 Phys. Rev. B 83 064101
[17]	Barnes P W, Lufaso M W, Woodward P M 2006 Acta Cryst. B62 384
[18]	Zhang Y R, Motohashi T, Masubuchi Y, Kikkawa S 2011 J. Ceram. Soc. Jpn. 119 581 Google Scholar
[19]	Fischer P, Polomska M, Sosnowska I, Szymański M 1980 J. Phys. C Solid St. Phys. 13 1931 Google Scholar
[20]	Haumont R, Bouvier P, Pashkin A, Rabia K, Frank S, Dkhil B, Crichton W A, Kuntscher C A, Kreisel J 2009 Phys. Rev. B 79 184110 Google Scholar
[21]	Gómez-Salces S, Aguado F, Rodríguez F, Valiente R, González J, Haumont R, Kreisel J 2012 Phys. Rev. B 85 144109 Google Scholar
[22]	Huband S, Keeble D S, Zhang N, Glazer A M, Bartasyte A, Thomas P A 2017 J. Appl. Phys. 121 024102 Google Scholar
[23]	Adem U, Nugroho A A, Meetsma A, Palstra T T M 2007 Phys. Rev. B 75 014108 Google Scholar
[24]	Graetsch H A, Schreuer J, Burianek M, Mühlberg M 2012 J. Solid State Chem. 196 255 Google Scholar
[25]	Kahlenberg V 1998 Z. Krist. 213 13
[26]	Iwata Y, Shibuya I, Wada M, Sawada A, Ishibashi Y 1985 Jpn. J. Appl. Phys. 24 597 Google Scholar
[27]	Woodward P M, Sleight A W, Vogt T 1997 J. Solid State Chem. 131 9 Google Scholar
[28]	Gerand B, Nowogrocki G, Guenot J, Figlarz M 1979 J. Solid State Chem. 29 429 Google Scholar
[29]	Knight K S 2022 Mineral. Mag. 86 87 Google Scholar
[30]	Labbé P, Leligny H, Raveau B, Schneck J, Tolédano J C 1989 J. Phys. Condens. Matter 2 25
[31]	Valdez M N, Spaldin N A 2019 Polyhedron 171 181 Google Scholar
[32]	Oh Y S, Luo X, Huang F T, Wang Y Z, Cheong S W 2015 Nat. Mater. 14 407 Google Scholar
[33]	Zhang B H, Liu X Q, Chen X M 2022 J. Phys. D Appl. Phys. 55 113001 Google Scholar
[34]	Theobald F, Laarif A, Hewat A W 1984 Ferroelectrics 56 219 Google Scholar
[35]	Vogt T, Woodward P M, Hunter B A 1999 J. Solid State Chem. 144 209 Google Scholar
[36]	Dong Y Q, Ma Z Y, Luo Z L, Zhou H, Fong D D, Wu W B, Gao C 2019 Adv. Mater. Interfaces 6 1900644 Google Scholar
[37]	Kim T H, Puggioni D, Yuan Y, Xie L, Zhou H, Campbell N, Ryan P J, Choi Y, Kim J W, Patzner J R, Ryu S, Podkaminer J P, Irwin J, Ma Y, Fennie C J, Rzchowski M S, Pan X Q, Gopalan V, Rondinelli J M, Eom C B 2016 Nature 533 68 Google Scholar
[38]	Glazer A M 1972 Acta Cryst. B28 3384
[39]	Glazer A M, Megaw H D 1973 Acta Cryst. A29 489
[40]	Chang H Y, Sivakumar T, Ok K M, Shiv Halasyamani P 2008 Inorg. Chem. 47 8511 Google Scholar
[41]	Gao B T, Liu H, Zhou Z Y, Deng S Q, Sun J L, Chen J 2021 Inorg. Chem. 60 3232 Google Scholar
[42]	Xia W R, Wu H, Xue P J, Zhu X H 2018 Nanoscale Res. Lett. 13 135 Google Scholar
[43]	Graetsch H A 2002 Acta Cryst. C58 i18
[44]	Li Z Y, Cho Y J, Li X, Li X Y, Aimi A, Inaguma Y, Alonso J A, Fernandez-Diaz M T, Yan J Q, Downer M C, Henkelman G, Goodenough J B, Zhou J S 2018 J. Am. Chem. Soc. 140 2214 Google Scholar
[45]	Darlington C N W, Knight K S 1999 Acta Cryst. B55 24
[46]	Ahn K H, Lookman T, Bishop A R 2004 Nature 428 401 Google Scholar
[47]	Chakhmouradian A R, Ross K, Mitchell R H, Swainson I 2001 Phys. Chem. Miner. 28 277 Google Scholar
[48]	Morita K, Davies D W, Butler K T, Walsh A 2022 Chem. Mater. 34 562 Google Scholar
[49]	Lin K, Gong P F, Sun J, Ma H Q, Wang Y, You L, Deng J X, Chen J, Lin Z S, Kato K C, Wu H, Huang Q Z, Xing X R 2016 Inorg. Chem. 55 2864 Google Scholar
[50]	Jones G O, Thomas P A 2002 Acta Cryst. B58 168
[51]	Peng B, Hu Y C, Murakami S C, Zhang T T, Monserrat B 2020 Sci. Adv. 6 eabd1618 Google Scholar
[52]	Yoshida S, Akamatsu H, Hayashi K 2021 Phys. Rev. Lett. 127 215701 Google Scholar
[53]	方成, 汪洪, 施思齐 2016 65 168201 Google Scholar Fang C, Wang H, Shi S Q 2016 Acta Phys. Sin. 65 168201 Google Scholar
[54]	Goldschmidt V M 1926 Naturwiss 14 477 Google Scholar
[55]	Prasanna R, Gold-Parker A, Leijtens T, Conings B, Babayigit A, Boyen H G, Toney M F, McGehee M D 2017 J. Am. Chem. Soc. 139 11117 Google Scholar
[56]	Ming C, Yang K, Zeng H, Zhang S B, Sun Y Y 2020 Mater. Horiz. 7 2985 Google Scholar
[57]	Zhong Q, Dahn J R, Colbow K 1992 Phys. Rev. B 46 2554 Google Scholar
[58]	Min T, Choi W, Seo J, Han G, Song K, Ryu S, Lee H, Lee J, Eom K, Eom C B, Jeong H Y, Kim Y M, Lee J, Oh S H 2021 Sci. Adv. 7 eabe9053 Google Scholar
[59]	Zhang Y, Xu X J 2021 Solid State Sci. 113 106541 Google Scholar
[60]	Jarin S, Yuan Y F, Zhang M X, Hu M W, Rana M, Wang S, Knibbe R 2022 Crystals 12 1570 Google Scholar
[61]	Guo Z M, Lin B 2021 Sol. Energy 228 689 Google Scholar
[62]	Talapatra A, Uberuaga B P, Stanek C R, Pilania G 2021 Chem. Mater. 33 845 Google Scholar
[63]	Li Z Z, Xu Q C, Sun Q D, Hou Z F, Yin W J 2019 Adv. Funct. Mater. 29 1807280 Google Scholar
[64]	Park H, Ali A, Mall R, Bensmail H, Sanvito S, El-Mellouhi F 2021 Mach. Learn. Sci. Technol. 2 025030 Google Scholar
[65]	Priyadarshini R, Joardar H, Bisoy S K, Badapanda T 2023 Solid State Commun. 361 115062 Google Scholar
[66]	Behara S, Poonawala T, Thomas T 2021 Comp. Mater. Sci. 188 110191 Google Scholar
[67]	Ghosh A, Palanichamy G, Trujillo D P, Shaikh M, Ghosh S 2022 Chem. Mater. 34 7563 Google Scholar
[68]	Pilania G, Balachandran P V, Gubernatis J E, Lookman T 2015 Acta Cryst. B71 507

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Vol. 72, Issue 18 - 2023-09-20

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