Unprecedented lattice volume expansion on doping stereochemically active Pb2+ into uniaxially strained structure of CaBa1-xPbxZn2Ga2O7

Jiang, Pengfei; Neuefeind, Joerg C.; Avdeev, Maxim; Huang, Qingzhen; Yue, Mufei; Yang, Xiaoyan; Cong, Rihong; Yang, Tao

doi:10.1038/s41467-020-14759-2

Unprecedented lattice volume expansion on doping stereochemically active Pb²⁺ into uniaxially strained structure of CaBa_1-xPb_xZn₂Ga₂O₇

Journal Article · Wed Mar 11 00:00:00 EDT 2020 · Nature Communications

DOI:https://doi.org/10.1038/s41467-020-14759-2· OSTI ID:1624252

^[1]; ^[2]; Avdeev, Maxim ^[3]; Huang, Qingzhen ^[4]; Yue, Mufei ^[5]; Yang, Xiaoyan ^[6]; ^[5]; ^[5]

Chongqing Univ. (China); DOE/OSTI
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Australian Nuclear Science and Technology Organisation (ANSTO), Lucas Heights, NSW (Australia); Univ. of Sydney, NSW (Australia)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Chongqing Univ. (China)
Guilin University of Technology (China)

Lone pair cations like Pb²⁺ are extensively utilized to modify and tune physical properties, such as nonlinear optical property and ferroelectricity, of some specific structures owing to their preference to adopt a local distorted coordination environment. Here we report that the incorporation of Pb²⁺ into the polar “114”-type structure of CaBaZn₂Ga₂O₇ leads to an unexpected cell volume expansion of CaBa_1-xPb_xZn₂Ga₂O₇ (0 ≤ x ≤ 1), which is a unique structural phenomenon in solid state chemistry. Structure refinements against neutron diffraction and total scattering data and theoretical calculations demonstrate that the unusual evolution of the unit cell for CaBa_1-xPb_xZn₂Ga₂O₇ is due to the combination of the high stereochemical activity of Pb²⁺ with the extremely strained [Zn₂Ga₂O₇]^4- framework along the c-axis. The unprecedented cell volume expansion of the CaBa_1-xPb_xZn₂Ga₂O₇ solid solution in fact is a macroscopic performance of the release of uniaxial strain along c-axis when Ba²⁺ is replaced with smaller Pb²⁺.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: Chongqing Postdoctoral Science Special Foundation; Fundamental Research Funds for Central Universities; National Science Foundation of China; Natural Science Foundation of Chongqing; Postdoctoral Research Foundation of China; USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1624252

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 11; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (45)

“114”-Type Nitrides LnAl(Si _{4− x} Al _x )N ₇ O _δ with Unusual [AlN ₆ ] Octahedral Coordination Huang, Saifang; Huang, Zhaohui; Cao, Peng Angewandte Chemie International Edition, Vol. 56, Issue 14 https://doi.org/10.1002/anie.201612488	journal	February 2017
Colossal Negative Thermal Expansion in Electron-Doped PbVO ₃ Perovskites Yamamoto, Hajime; Imai, Takashi; Sakai, Yuki Angewandte Chemie International Edition, Vol. 57, Issue 27 https://doi.org/10.1002/anie.201804082	journal	June 2018
CsSbF ₂ SO ₄ : An Excellent Ultraviolet Nonlinear Optical Sulfate with a KTiOPO ₄ (KTP)‐type Structure Dong, Xuehua; Huang, Ling; Hu, Cuifang Angewandte Chemie International Edition, Vol. 58, Issue 20 https://doi.org/10.1002/anie.201900637	journal	May 2019
Ca ₂ PbGa ₈ O ₁₅ : Rational Design, Synthesis, and Structure Determination of a Purely Tetrahedra‐Based Intergrowth Oxide Jiang, Pengfei; Jiang, Fuwei; Yue, Mufei Angewandte Chemie International Edition, Vol. 58, Issue 18 https://doi.org/10.1002/anie.201901373	journal	April 2019
Ab-initio simulations of materials using VASP: Density-functional theory and beyond Hafner, Jürgen Journal of Computational Chemistry, Vol. 29, Issue 13 https://doi.org/10.1002/jcc.21057	journal	October 2008
Structural and magnetic phase transitions in mixed-valence cobalt oxides REBaCo4O7 (RE=Lu, Yb, Tm) Nakayama, N.; Mizota, T.; Ueda, Y. Journal of Magnetism and Magnetic Materials, Vol. 300, Issue 1 https://doi.org/10.1016/j.jmmm.2005.10.041	journal	May 2006
Geometric parameterization of the YBaCo4O7 structure type: Implications for stability of the hexagonal form and oxygen uptake Avdeev, M.; Kharton, V. V.; Tsipis, E. V. Journal of Solid State Chemistry, Vol. 183, Issue 10 https://doi.org/10.1016/j.jssc.2010.08.019	journal	October 2010
Substitution-Induced Structure Evolution and Zn ²⁺ /Ga ³⁺ Ordering in “114” Oxides MA Zn ₂ Ga ₂ O ₇ ( M = Ca ²⁺ , Sr ²⁺ ; A = Sr ²⁺ , Ba ²⁺ ) Jiang, Pengfei; Huang, Qingzhen; Avdeev, Maxim Inorganic Chemistry, Vol. 57, Issue 13 https://doi.org/10.1021/acs.inorgchem.8b00845	journal	June 2018
Crystallographic Features and Tetragonal Phase Stability of PbVO ₃ , a New Member of PbTiO ₃ Family Belik, Alexei A.; Azuma, Masaki; Saito, Takashi Chemistry of Materials, Vol. 17, Issue 2 https://doi.org/10.1021/cm048387i	journal	January 2005
Neutron Powder Diffraction Study on the Crystal and Magnetic Structures of BiCoO₃ Belik, Alexei A.; Iikubo, Satoshi; Kodama, Katsuaki Chemistry of Materials, Vol. 18, Issue 3, p. 798-803 https://doi.org/10.1021/cm052334z	journal	February 2006
Bi ₂ ZnTiO ₆ : A Lead-Free Closed-Shell Polar Perovskite with a Calculated Ionic Polarization of 150 μC cm ^-2 Suchomel, Matthew R.; Fogg, Andrew M.; Allix, Mathieu Chemistry of Materials, Vol. 18, Issue 21 https://doi.org/10.1021/cm061085r	journal	October 2006
Evidence for (Bi,Pb)–O Covalency in the High T _C Ferroelectric PbTiO ₃ –BiFeO ₃ with Large Tetragonality Yashima, Masatomo; Omoto, Kazuki; Chen, Jun Chemistry of Materials, Vol. 23, Issue 13 https://doi.org/10.1021/cm201184y	journal	July 2011
New PbTiO ₃ -Type Giant Tetragonal Compound Bi ₂ ZnVO ₆ and Its Stability under Pressure Yu, Runze; Hojo, Hajime; Oka, Kengo Chemistry of Materials, Vol. 27, Issue 6 https://doi.org/10.1021/cm504133e	journal	March 2015
A New Mixed-Valence Ferrite with a Cubic Structure, YBaFe ₄ O ₇ : Spin-Glass-Like Behavior Caignaert, V.; Abakumov, A. M.; Pelloquin, D. Chemistry of Materials, Vol. 21, Issue 6 https://doi.org/10.1021/cm803312f	journal	March 2009
Rich Crystal Chemistry and Magnetism of “114” Stoichiometric LnBaFe ₄ O _7.0 Ferrites Duffort, V.; Caignaert, V.; Pralong, V. Inorganic Chemistry, Vol. 52, Issue 18 https://doi.org/10.1021/ic401274p	journal	August 2013
Pressure-Induced Transformation of 6H Hexagonal to 3C Perovskite Structure in PbMnO ₃ Oka, Kengo; Azuma, Masaki; Hirai, Shigeto Inorganic Chemistry, Vol. 48, Issue 5 https://doi.org/10.1021/ic802081f	journal	March 2009
In-Phase Alignments of Asymmetric Building Units in Ln ₄ GaSbS ₉ (Ln = Pr, Nd, Sm, Gd−Ho) and Their Strong Nonlinear Optical Responses in Middle IR Chen, Mei-Chun; Li, Long-Hua; Chen, Yu-Biao Journal of the American Chemical Society, Vol. 133, Issue 12 https://doi.org/10.1021/ja1111095	journal	March 2011
The Role of Spontaneous Polarization in the Negative Thermal Expansion of Tetragonal PbTiO ₃ -Based Compounds Chen, Jun; Nittala, Krishna; Forrester, Jennifer S. Journal of the American Chemical Society, Vol. 133, Issue 29 https://doi.org/10.1021/ja2046292	journal	July 2011
BiO(IO ₃ ): A New Polar Iodate that Exhibits an Aurivillius-Type (Bi ₂ O ₂ ) ²⁺ Layer and a Large SHG Response Nguyen, Sau Doan; Yeon, Jeongho; Kim, Sang-Hwan Journal of the American Chemical Society, Vol. 133, Issue 32 https://doi.org/10.1021/ja205456b	journal	August 2011
Zero Thermal Expansion in PbTiO ₃ -Based Perovskites Chen, Jun; Xing, Xianran; Sun, Ce Journal of the American Chemical Society, Vol. 130, Issue 4 https://doi.org/10.1021/ja7100278	journal	January 2008
Oxygen Ordering and Mobility in YBaCo ₄ O _7+δ Jia, Yan; Jiang, Hua; Valkeapää, Markus Journal of the American Chemical Society, Vol. 131, Issue 13 https://doi.org/10.1021/ja809745k	journal	April 2009
Unraveling Atomic Positions in an Oxide Spinel with Two Jahn−Teller Ions: Local Structure Investigation of CuMn ₂ O ₄ Shoemaker, Daniel P.; Li, Jun; Seshadri, Ram Journal of the American Chemical Society, Vol. 131, Issue 32 https://doi.org/10.1021/ja902096h	journal	August 2009
Hybrid Germanium Iodide Perovskite Semiconductors: Active Lone Pairs, Structural Distortions, Direct and Indirect Energy Gaps, and Strong Nonlinear Optical Properties Stoumpos, Constantinos C.; Frazer, Laszlo; Clark, Daniel J. Journal of the American Chemical Society, Vol. 137, Issue 21 https://doi.org/10.1021/jacs.5b01025	journal	May 2015
Pb ₁₇ O ₈ Cl ₁₈ : A Promising IR Nonlinear Optical Material with Large Laser Damage Threshold Synthesized in an Open System Zhang, Hui; Zhang, Min; Pan, Shilie Journal of the American Chemical Society, Vol. 137, Issue 26 https://doi.org/10.1021/jacs.5b03986	journal	June 2015
Bidenticity-Enhanced Second Harmonic Generation from Pb Chelation in Pb ₃ Mg ₃ TeP ₂ O ₁₄ Yu, Hongwei; Zhang, Weiguo; Young, Joshua Journal of the American Chemical Society, Vol. 138, Issue 1 https://doi.org/10.1021/jacs.5b11712	journal	December 2015
Dynamic Stereochemical Activity of the Sn ²⁺ Lone Pair in Perovskite CsSnBr ₃ Fabini, Douglas H.; Laurita, Geneva; Bechtel, Jonathon S. Journal of the American Chemical Society, Vol. 138, Issue 36 https://doi.org/10.1021/jacs.6b06287	journal	September 2016
“All-Three-in-One”: A New Bismuth–Tellurium–Borate Bi ₃ TeBO ₉ Exhibiting Strong Second Harmonic Generation Response Xia, Mingjun; Jiang, Xingxing; Lin, Zheshuai Journal of the American Chemical Society, Vol. 138, Issue 43 https://doi.org/10.1021/jacs.6b08813	journal	October 2016
Inversion in Mg _{1– x} Ni _x Al ₂ O ₄ Spinel: New Insight into Local Structure O’Quinn, Eric C.; Shamblin, Jacob; Perlov, Brandon Journal of the American Chemical Society, Vol. 139, Issue 30 https://doi.org/10.1021/jacs.7b04370	journal	July 2017
Colossal Volume Contraction in Strong Polar Perovskites of Pb(Ti,V)O ₃ Pan, Zhao; Chen, Jun; Jiang, Xingxing Journal of the American Chemical Society, Vol. 139, Issue 42 https://doi.org/10.1021/jacs.7b08625	journal	October 2017
Negative thermal expansion in functional materials: controllable thermal expansion by chemical modifications Chen, Jun; Hu, Lei; Deng, Jinxia Chemical Society Reviews, Vol. 44, Issue 11 https://doi.org/10.1039/C4CS00461B	journal	January 2015
Structure and magnetic properties of LnBaFe4O7 oxides: Ln size effect Pralong, V.; Caignaert, V.; Maignan, A. Journal of Materials Chemistry, Vol. 19, Issue 44 https://doi.org/10.1039/b911611g	journal	January 2009
Condensation of a tetrahedra rigid-body libration mode in HoBaCo ₄ O ₇ : the origin of phase transition at 355 K Rykov, A. I.; Ueda, Y.; Isobe, M. New Journal of Physics, Vol. 12, Issue 4 https://doi.org/10.1088/1367-2630/12/4/043035	journal	April 2010
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Local off-centering symmetry breaking in the high-temperature regime of SnTe Knox, K. R.; Bozin, E. S.; Malliakas, C. D. Physical Review B, Vol. 89, Issue 1 https://doi.org/10.1103/PhysRevB.89.014102	journal	January 2014
CaBaCo 4 O 7 : A ferrimagnetic pyroelectric Johnson, R. D.; Cao, K.; Giustino, F. Physical Review B, Vol. 90, Issue 4 https://doi.org/10.1103/PhysRevB.90.045129	journal	July 2014
Metal-Insulator Transition and Orbital Order in PbRuO 3 Kimber, Simon A. J.; Rodgers, Jennifer A.; Wu, Hua Physical Review Letters, Vol. 102, Issue 4 https://doi.org/10.1103/PhysRevLett.102.046409	journal	January 2009
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Evidence for Pb-O Covalency in Tetragonal PbTiO 3 Kuroiwa, Yoshihiro; Aoyagi, Shinobu; Sawada, Akikatsu Physical Review Letters, Vol. 87, Issue 21 https://doi.org/10.1103/PhysRevLett.87.217601	journal	November 2001
Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database Brown, I. D.; Altermatt, D. Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4 https://doi.org/10.1107/S0108768185002063	journal	August 1985
Bond-valence parameters for solids Brese, N. E.; O'Keeffe, M. Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2 https://doi.org/10.1107/S0108768190011041	journal	April 1991
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++ Coelho, Alan A. Journal of Applied Crystallography, Vol. 51, Issue 1 https://doi.org/10.1107/S1600576718000183	journal	February 2018
ECHIDNA: a decade of high-resolution neutron powder diffraction at OPAL Avdeev, Maxim; Hester, James R. Journal of Applied Crystallography, Vol. 51, Issue 6 https://doi.org/10.1107/S1600576718014048	journal	November 2018
Epitaxial BiFeO₃ Multiferroic Thin Film Heterostructures Wang, J.; Neaton, J. B.; Zheng, H. Science, Vol. 299, Issue 5613, p. 1719-1722 https://doi.org/10.1126/science.1080615	journal	March 2003
Entropically Stabilized Local Dipole Formation in Lead Chalcogenides Bozin, E. S.; Malliakas, C. D.; Souvatzis, P. Science, Vol. 330, Issue 6011 https://doi.org/10.1126/science.1192759	journal	December 2010

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Unprecedented lattice volume expansion on doping stereochemically active Pb²⁺ into uniaxially strained structure of CaBa_1-xPb_xZn₂Ga₂O₇