Synthesis, IR, UV-vis spectra, x-ray diffraction and band structure of a non-centrosymmetric borate single-crystal CaBiGaB2O7

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010051" target="_blank" >RIV/60076658:12640/09:00010051 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Synthesis, IR, UV-vis spectra, x-ray diffraction and band structure of a non-centrosymmetric borate single-crystal CaBiGaB2O7

Popis výsledku v původním jazyce

A non-centrosymmetric borate, CaBiGaB2O7, has been grown by a solid-state reaction method at a temperature below 700 degrees C. The single-crystal x-ray structural analysis has shown that it crystallizes in the tetragonal space group P (4) over bar2(1)mwith a = 0.7457( 1) nm, c = 0.4834(1) nm, Z = 2. It has a three-dimensional (3D) structure in which [B2O7](8-) groups are bridged by [GaO4](5-) tetrahedra through shared O atoms to form 2D (2)(infinity)[GaB2O7](5-) layers that are further linked by Bi3+/Ca2+ cations giving rise to the final 3D framework. The IR spectrum confirms the presence of [BO4](5-) groups and the UV-vis diffuse reflectance spectrum shows that the optical band gap is about 2.9 eV. This value is compared with our band structure calculations using the full potential linearized augmented plane wave approach within the framework of the Engel-Vosko GGA formalism.

Název v anglickém jazyce

Synthesis, IR, UV-vis spectra, x-ray diffraction and band structure of a non-centrosymmetric borate single-crystal CaBiGaB2O7

Popis výsledku anglicky

A non-centrosymmetric borate, CaBiGaB2O7, has been grown by a solid-state reaction method at a temperature below 700 degrees C. The single-crystal x-ray structural analysis has shown that it crystallizes in the tetragonal space group P (4) over bar2(1)mwith a = 0.7457( 1) nm, c = 0.4834(1) nm, Z = 2. It has a three-dimensional (3D) structure in which [B2O7](8-) groups are bridged by [GaO4](5-) tetrahedra through shared O atoms to form 2D (2)(infinity)[GaB2O7](5-) layers that are further linked by Bi3+/Ca2+ cations giving rise to the final 3D framework. The IR spectrum confirms the presence of [BO4](5-) groups and the UV-vis diffuse reflectance spectrum shows that the optical band gap is about 2.9 eV. This value is compared with our band structure calculations using the full potential linearized augmented plane wave approach within the framework of the Engel-Vosko GGA formalism.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physics-Condensed Matter

ISSN

0953-8984

e-ISSN

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Svazek periodika

21

Číslo periodika v rámci svazku

20

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

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Kód UT WoS článku

000265418600025

EID výsledku v databázi Scopus

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