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Figure 1.  (a) The schematic diagrams show the concepts of ideal coordination structure and off-centering behavior. (b) The schematic diagram of phonon dispersion illuminates how off-centering behavior could introduce low-frequency optical mode and result in acoustic-optical phonon scattering; The blue and red curves indicate optical and acoustic modes, respectively. (c) The frequency dependent phonon scattering rate of off-centered diamondoid material, indicating the acoustic-optical (A-O) phonon scattering leads to the high scattering rate of heat-carrying phonons. (d) The calculated thermal conductivities of ideal diamondoid structure and off-centered diamondoid structure. [37] John Wiley & Sons.© 2022 Wiley-VCH GmbH.

Figure 2.  (a) Rock-salt structure and (b) the octahedral coordination structure, illustrates the cation off-centering behavior caused by the ns² lone pairs electron. (c) Chalcopyrite structure and (d) the tetrahedral coordination structure, illustrates the cation off-centering behavior caused by the weak sd³ orbital hybridization. (e) Perovskite structure and (f) the cuboctahedral coordination structure, illustrates the cation off-centering behavior caused by the oversized coordination environment and weak chemical bonding.