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

Pengfei Jiang, Joerg C. Neuefeind, Maxim Avdeev, Qingzhen Huang, Mufei Yue, Xiaoyan Yang, Rihong Cong and Tao Yang ()
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Pengfei Jiang: Chongqing University
Joerg C. Neuefeind: Spallation Neutron Source, Oak Ridge National Laboratory
Maxim Avdeev: Australian Nuclear Science and Technology Organization
Qingzhen Huang: National Institute of Standards and Technology
Mufei Yue: Chongqing University
Xiaoyan Yang: Guilin University of Technology
Rihong Cong: Chongqing University
Tao Yang: Chongqing University

Nature Communications, 2020, vol. 11, issue 1, 1-7

Abstract: Abstract 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 CaBa1-xPbxZn2Ga2O7 (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 CaBa1-xPbxZn2Ga2O7 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 CaBa1−xPbxZn2Ga2O7 solid solution in fact is a macroscopic performance of the release of uniaxial strain along c-axis when Ba2+ is replaced with smaller Pb2+.

Date: 2020
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DOI: 10.1038/s41467-020-14759-2

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