2026-10-15T15:45:54Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33183969 2026-08-11T10:25:33Z category_25258 portal_918 item_type_3 month_year_08_2026

Research data for manuscript titled "Cation-driven trends in the high-pressure structural chemistry of metal hexaborides". Abubakar Imran (24532746) Harry W. T. Morgan (10834903) Computational chemistry Hexaborides Density functional theory high pressure chemistry <p dir="ltr">Optimised metal hexaboride structures used in calculations for "Cation-driven trends in the high-pressure structural chemistry of metal hexaborides". All geometry optimisations were conducted using the PBE functional in VASP version 6.5.1. The dataset includes the optimised geometries of MB₆ (M = Ca, Ba, Sr, Y, La, Th) for the <i>Pm-3m, Cmcm, Cmmm, I4/mmm and Im3 </i>structures between pressures of 0 and 160 GPa with 20 GPa increments. </p><p dir="ltr">MB₆ variants have been shown to undergo structural transitions under pressure. This work looks to understand trends in structural transitions between different cations and understand the bonding mechanisms within the 3/4+ metal hexaborides. </p> 2026-08-11T10:25:33Z Dataset Dataset 10.48420/33183969.v1 https://figshare.com/articles/dataset/Research_data_for_manuscript_titled_Cation-driven_trends_in_the_high-pressure_structural_chemistry_of_metal_hexaborides_/33183969 CC BY 4.0