BaB4O5F4 with reversible phase transition featuring unprecedented fundamental building blocks of [B16O21F16] in the α-phase and [B4O6F4] in the β-phase

Wenbin Zhang; Siru Guo; Shujuan Han; Liying Wang; Xin Zhou; Zhihua Yang; Shilie Pan

doi:10.1039/d1cc00701g

BaB₄O₅F₄ with reversible phase transition featuring unprecedented fundamental building blocks of [B₁₆O₂₁F₁₆] in the α-phase and [B₄O₆F₄] in the β-phase

Chem Commun (Camb). 2021 Apr 27;57(34):4182-4185. doi: 10.1039/d1cc00701g.

Authors

Wenbin Zhang¹, Siru Guo¹, Shujuan Han¹, Liying Wang², Xin Zhou², Zhihua Yang¹, Shilie Pan¹

Affiliations

¹ CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China. hansj@ms.xjb.ac.cn slpan@ms.xjb.ac.cn and Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
² Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, CAS, Wuhan 430071, P. R. China.

PMID: 33908461
DOI: 10.1039/d1cc00701g

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.