Local-electrostatics-induced oxygen octahedral distortion in perovskite oxides and insight into the structure of Ruddlesden–Popper phases

As the physical properties of ABX3 perovskite-based oxides strongly depend on the geometry of oxygen octahedra containing transition-metal cations, precise identification of the distortion, tilt, and rotation of the octahedra is an essential step toward understanding the structure–property correlation. Here we discover an important electrostatic origin responsible for remarkable Jahn–Teller-type tetragonal distortion of oxygen octahedra during atomic-level direct observation of two-dimensional [AX] interleaved shear faults in five different perovskite-type materials, SrTiO3, BaCeO3, LaCoO3, LaNiO3, and CsPbBr3. When the [AX] sublayer has a net charge, for example [LaO]+ in LaCoO3 and LaNiO3, substantial tetragonal elongation of oxygen octahedra at the fault plane is observed and this screens the strong repulsion between the consecutive [LaO]+ layers. Moreover, our findings on the distortion induced by local charge are identified to be a general structural feature in lanthanide-based An + 1BnX3n + 1-type Ruddlesden–Popper (RP) oxides with charged [LnO]+ (Ln = La, Pr, Nd, Eu, and Gd) sublayers, among more than 80 RP oxides and halides with high symmetry. The present study thus demonstrates that the local uneven electrostatics is a crucial factor significantly affecting the crystal structure of complex oxides.

OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes

OctaDist, a program for calculating three common octahedral distortion parameters, is presented and the calculation of the trigonal distortion parameter, Θ is standardized for the first time.

Large-sized crystal growth and piezoelectric properties of the single crystals of LiNa5Mo9O30

Single crystals of LiNa5Mo9O30 with seeds in the a-, b- and c-directions were successfully grown using the TSSG method. Full sets of dielectric, elastic and piezoelectric matrices of the crystal were determined first time. The octahedral distortion and dipole moment are calculated to explain the piezoelectric properties.

Octahedral distortion driven by CsPbI3 nanocrystals reaction temperature – the effects on phase stability and beyond

Cesium lead iodide (CsPbI3) perovskite nanocrystals (NCs) suffer from a known transformation at room temperature from their red-emitting (black) to non-emitting (yellow) phase, induced by the tilting of PbI6 octahedra....

Cation disorder and octahedral distortion control of internal electric field, band bending and carrier lifetime in Aurivillius perovskite solid-solutions for enhanced photocatalytic activity

The overall photocatalytic activity shown by a semiconductor photocatalyst stems from a complex interplay of several critical factors that includes light absorption, carrier recombination dynamics, charge transfer resistance, lifetime of...