Dataset of theoretical multinary perovskite oxides.

ABSTRACT: Perovskite oxides (ternary chemical formula ABO₃) are a diverse class of materials with applications including heterogeneous catalysis, solid-oxide fuel cells, thermochemical conversion, and oxygen transport membranes. However, their multicomponent (chemical formula [Formula: see text]) chemical space is underexplored due to the immense number of possible compositions. To expand the number of computed [Formula: see text] compounds we report a dataset of 66,516 theoretical multinary oxides, 59,708 of which are perovskites. First, 69,407 [Formula: see text] compositions were generated in the a^-b⁺a^- Glazer tilting mode using the computationally-inexpensive Structure Prediction and Diagnostic Software (SPuDS) program. Next, we optimized these structu

SUBMITTER: Bare ZJL 

PROVIDER: S-EPMC10147628 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature