Molecular structure and DFT study of hydrothermally synthesized niobium oxide fluoride

Zhifeng Zhao; Baibin Zhou; Zhanhua Su; Jingxiang Zhao; Zhonghua Li

doi:10.1016/j.molstruc.2009.03.031

Molecular structure and DFT study of hydrothermally synthesized niobium oxide fluoride

Zhifeng Zhao
, Baibin Zhou^*
, Zhanhua Su
, Jingxiang Zhao
, Zhonghua Li

^*Corresponding author for this work

School of Chemistry and Chemical Engineering, Harbin Institute of Technology
Harbin Normal University
Jilin University

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

A niobium oxide fluoride compound, [Hphen][NbOF₄]·H₂O (1) (phen = 1,10-phenanthroline), has been hydrothermally synthesized and structurally characterized. In the [NbOF₄]^- anion, the Nb⁵⁺ moves toward the oxide ligand to form a short Nb{double bond, long}O bond. Interestingly, the [NbOF₄]^- anion is aligned such that the oxide ligand on coordinate to adjacent [NbOF₄]^- anion, resulting in forming [NbOF₄]_n ^n- infinite linear chain. In order to better understand our experimental results, some relevant bonding character and electronic properties of [NbOF₄]^- 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{double bond, long}O bond is inherent to [NbOF₄]^- anion, which mainly stems from the overlap between filled oxide p orbitals and vacant cation d orbitals.

Original language	English
Pages (from-to)	171-175
Number of pages	5
Journal	Journal of Molecular Structure
Volume	928
Issue number	1-3
DOIs	https://doi.org/10.1016/j.molstruc.2009.03.031
State	Published - 30 Jun 2009
Externally published	Yes

Keywords

Crystal structure
DFT
Niobium oxide fluoride

Access to Document

10.1016/j.molstruc.2009.03.031

Cite this

@article{dff66ec5b69f4ee8808f80e20b05e573,

title = "Molecular structure and DFT study of hydrothermally synthesized niobium oxide fluoride",

abstract = "A niobium oxide fluoride compound, [Hphen][NbOF4]·H2O (1) (phen = 1,10-phenanthroline), has been hydrothermally synthesized and structurally characterized. In the [NbOF4]- anion, the Nb5+ moves toward the oxide ligand to form a short Nb\{double bond, long\}O bond. Interestingly, the [NbOF4]- anion is aligned such that the oxide ligand on coordinate to adjacent [NbOF4]- anion, resulting in forming [NbOF4]n n- infinite linear chain. In order to better understand our experimental results, some relevant bonding character and electronic properties of [NbOF4]- 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\{double bond, long\}O bond is inherent to [NbOF4]- anion, which mainly stems from the overlap between filled oxide p orbitals and vacant cation d orbitals.",

keywords = "Crystal structure, DFT, Niobium oxide fluoride",

author = "Zhifeng Zhao and Baibin Zhou and Zhanhua Su and Jingxiang Zhao and Zhonghua Li",

year = "2009",

month = jun,

day = "30",

doi = "10.1016/j.molstruc.2009.03.031",

language = "英语",

volume = "928",

pages = "171--175",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Molecular structure and DFT study of hydrothermally synthesized niobium oxide fluoride

AU - Zhao, Zhifeng

AU - Zhou, Baibin

AU - Su, Zhanhua

AU - Zhao, Jingxiang

AU - Li, Zhonghua

PY - 2009/6/30

Y1 - 2009/6/30

N2 - A niobium oxide fluoride compound, [Hphen][NbOF4]·H2O (1) (phen = 1,10-phenanthroline), has been hydrothermally synthesized and structurally characterized. In the [NbOF4]- anion, the Nb5+ moves toward the oxide ligand to form a short Nb{double bond, long}O bond. Interestingly, the [NbOF4]- anion is aligned such that the oxide ligand on coordinate to adjacent [NbOF4]- anion, resulting in forming [NbOF4]n n- infinite linear chain. In order to better understand our experimental results, some relevant bonding character and electronic properties of [NbOF4]- 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{double bond, long}O bond is inherent to [NbOF4]- anion, which mainly stems from the overlap between filled oxide p orbitals and vacant cation d orbitals.

AB - A niobium oxide fluoride compound, [Hphen][NbOF4]·H2O (1) (phen = 1,10-phenanthroline), has been hydrothermally synthesized and structurally characterized. In the [NbOF4]- anion, the Nb5+ moves toward the oxide ligand to form a short Nb{double bond, long}O bond. Interestingly, the [NbOF4]- anion is aligned such that the oxide ligand on coordinate to adjacent [NbOF4]- anion, resulting in forming [NbOF4]n n- infinite linear chain. In order to better understand our experimental results, some relevant bonding character and electronic properties of [NbOF4]- 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{double bond, long}O bond is inherent to [NbOF4]- anion, which mainly stems from the overlap between filled oxide p orbitals and vacant cation d orbitals.

KW - Crystal structure

KW - DFT

KW - Niobium oxide fluoride

UR - https://www.scopus.com/pages/publications/67349190102

U2 - 10.1016/j.molstruc.2009.03.031

DO - 10.1016/j.molstruc.2009.03.031

M3 - 文章

AN - SCOPUS:67349190102

SN - 0022-2860

VL - 928

SP - 171

EP - 175

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 1-3

ER -

Molecular structure and DFT study of hydrothermally synthesized niobium oxide fluoride

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this