Molecular structure and DFT study of hydrothermally synthesized niobium oxide fluoride

• Published in: Journal of molecular structure Vol. 928; no. 1; pp. 171 - 175
• Main Authors: Zhao, Zhifeng, Zhou, Baibin, Su, Zhanhua, Zhao, Jingxiang, Li, Zhonghua
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.06.2009
• Subjects: Crystal structure; DFT; Niobium oxide fluoride; Niobium oxide fluoride; DFT; Crystal structure
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2009.03.031

A niobium oxide fluoride compound, [Hphen][NbOF 4]·H 2O (1) (phen = 1,10-phenanthroline), has been hydrothermally synthesized and structurally characterized. In the [NbOF 4] − anion, the Nb 5+ moves toward the oxide ligand to form a short Nb O bond. Interestingly, the [NbOF 4] − anion is aligned such that the oxide ligand on coordinate to adjacent [NbOF 4] − anion, resulting in forming [NbOF 4] n n − infinite linear chain. In order to better understand our experimental results, some relevant bonding character and electronic properties of [NbOF 4] − anion have been analyzed by performing density functional theory (DFT) calculations. We find that the central metal moves toward the single oxide, and a short apical Nb O bond is inherent to [NbOF 4] − anion, which mainly stems from the overlap between filled oxide p orbitals and vacant cation d orbitals.