BaB<sub>4</sub>O<sub>5</sub>F<sub>4</sub> with reversible phase transition featuring unprecedented fundamental building blocks of [B<sub>16</sub>O<sub>21</sub>F<sub>16</sub>] in the <i>α</i>-phase and [B<sub>4</sub>O<sub>6</sub>F<sub>4</sub>] in the <i>β</i>-phase
Wenbin Zhang, Siru Guo, Shujuan Han, Liying Wang, Xin Zhou, Zhihua Yang, Shilie Pan
Abstract
The first fluorooxoborate with reversible phase transition, BaB4O5F4, has been obtained. Interestingly, the two polymorphs, α- and β-BaB4O5F4 with rare [BOF3], feature various one-dimensional chains composed of the unprecedented fundamental building blocks of [B16O21F16] and [B4O6F4], respectively. First-principles calculations were performed to elucidate the structure-property relationships.
Topics & Concepts
Phase (matter)CrystallographyPhase transitionMaterials sciencePhysicsChemistryCondensed matter physicsQuantum mechanicsCrystal Structures and PropertiesInorganic Fluorides and Related CompoundsHigh-pressure geophysics and materials