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Updated: Apr 28, 2026

Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance
Published on: February 27, 2017
Reported and predicted structures of Ba(Co,Nb)(1-δ)O₃ hexagonal perovskite phases
Kathryn A Bradley1, Christopher Collins, Matthew S Dyer
1Department of Chemistry, The University of Liverpool, Crown Street, Liverpool L69 7zd, UK. darling@liverpool.ac.uk kathryn.bradley@liverpool.ac.uk m.j.rosseinsky@liverpool.ac.uk.
Abstract:
The Extended Module Materials Assembly computational method for structure solution and prediction has been implemented for close-packed lattices. Exploring the family of B-site deficient materials in hexagonal perovskite barium cobalt niobates, it is found that the EMMA procedure returns the experimental structures as the most stable for the known compositions of Ba3CoNb2O9, Ba5Nb4O15 and Ba8CoNb6O24. The unknown compositions Ba11Co2Nb8O33 and Ba13CoNb10O39, having longer stacking sequences, are predicted to form as intergrowths of Ba3CoNb2O9 and Ba5Nb4O15, and are found to have similar stability to pure Ba3CoNb2O9 and Ba5Nb4O15, indicating that it is likely they can be synthesised.
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