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Interplay between Oxo and Fluoro in Vanadium Oxyfluorides for Centrosymmetric and Non-Centrosymmetric Structure Formation.


ABSTRACT: Herein, we report the syntheses of two lithium-vanadium oxide-fluoride compounds crystallized from the same reaction mixture through a time variation experiment. A low temperature hydrothermal route employing a viscous paste of V2O5, oxalic acid, LiF, and HF allowed the crystallization of one metastable phase initially, Li2VO0.55(H2O)0.45F5?2H2O (I), which on prolonged heating transforms to a chemically similar yet structurally different phase, Li3VOF5 (II). Compound I crystallizes in centrosymmetric space group, I2/a with a = 6.052(3), b = 7.928(4), c = 12.461(6) Å, and ? = 103.99(2)°, while compound II crystallizes in a non-centrosymmetric (NCS) space group, Pna21 with a = 5.1173(2), b = 8.612(3), c = 9.346(3) Å. Synthesis of NCS crystals are highly sought after in solid-state chemistry for their second-harmonic-generation (SHG) response and compound II exhibits SHG activity albeit non-phase-matchable. In this article, we also describe their magnetic properties which helped in unambiguous assignment of mixed valency of V (+4/+5) for Li2VO0.55(H2O)0.45F5?2H2O (I) and +4 valency of V for Li3VOF5 (II).

SUBMITTER: Sandineni P 

PROVIDER: S-EPMC7866034 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Interplay between Oxo and Fluoro in Vanadium Oxyfluorides for Centrosymmetric and Non-Centrosymmetric Structure Formation.

Sandineni Prashanth P   Yaghoobnejad Asl Hooman H   Zhang Weiguo W   Halasyamani P Shiv PS   Ghosh Kartik K   Choudhury Amitava A  

Molecules (Basel, Switzerland) 20210124 3


Herein, we report the syntheses of two lithium-vanadium oxide-fluoride compounds crystallized from the same reaction mixture through a time variation experiment. A low temperature hydrothermal route employing a viscous paste of V<sub>2</sub>O<sub>5</sub>, oxalic acid, LiF, and HF allowed the crystallization of one metastable phase initially, Li<sub>2</sub>VO<sub>0.55</sub>(H<sub>2</sub>O)<sub>0.45</sub>F<sub>5</sub>⋅2H<sub>2</sub>O (<b>I</b>), which on prolonged heating transforms to a chemicall  ...[more]

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