NaCa4V5O17 with Isolated V2O7 Dimer and V3O10 Trimer Exhibiting a Large Birefringence

Publication date: Available online 12 September 2018Source: Journal of Solid State ChemistryAuthor(s): Zhiqing Xie, Shichao Cheng, Shuwei Li, Hanqin DingAbstractA new NaCa4V5O17 compound has been synthesized by the solid-state method. It crystallizes in the triclinic space group P1Ì… with unit cell parameters a = 6.9379(6) Ã…, b = 6.9523(6) Ã…, c = 15.5017(13) Ã…, α = 84.597(3)°, β = 87.276(3)°, γ = 86.860(3)°, and Z = 2. NaCa4V5O17 is the first compound in alkali and alkaline earth metal vanadate system with isolated V2O7 dimers and V3O10 trimers. The UV–Vis–NIR diffuse reflectance spectrum shows that NaCa4V5O17 exhibits wide transparent regions ranging from 345 nm to NIR. Thermal analysis and IR spectrum were also performed. In addition, band structure, density of states and birefringence of the title compound were calculated by the first-principles calculation for better understanding the structure-property relationships of NaCa4V5O17.Graphical AbstractNaCa4V5O17 with isolated V2O7 dimer and V3O10 trimer exhibits a large birefringence 0.1 at 1064 nm.

Source: Journal of Solid State Chemistry - September 12, 2018 Category: Chemistry Source Type: research