Single-crystal oxoborate (Pb3O)(2)(BO3)(2)WO4: Growth and characterization

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43883585" target="_blank" >RIV/60076658:12520/12:43883585 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.materresbull.2012.04.147" target="_blank" >http://dx.doi.org/10.1016/j.materresbull.2012.04.147</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.materresbull.2012.04.147" target="_blank" >10.1016/j.materresbull.2012.04.147</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Single-crystal oxoborate (Pb3O)(2)(BO3)(2)WO4: Growth and characterization

Popis výsledku v původním jazyce

An oxoborate, (Pb3O)(2)(BO3)(2)WO4, has been prepared by solid-state reaction methods below 620 degrees C. Single-crystal XRD analysis shows that it crystallizes in the orthorhombic group Cmcm with a = 18.480(4) angstrom, b = 6.3567(13) angstrom, c = 11.672(2) angstrom. Z = 4. The crystal structure is composed of one-dimensional 1/infinity [Pb3O](4+) chains formed by corner-sharing OPb4 tetrahedra. BO3 and WO4 groups are located around the chains to hold them together via Pb-O bonds. The IR spectra further confirmed the presence of BO3 groups. Furthermore we have performed theoretical calculations by employing the all-electron full potential linearized augmented plane wave (FP-LAPW) method to solve the Kohn Sham equations. Starting from our XRD data wehave optimized the atomic positions by minimizing the forces. These are used to calculate the electronic band structure, the atomic site-decomposed density of states, electron charge density and the chemical bonding features. The calcula

Název v anglickém jazyce

Single-crystal oxoborate (Pb3O)(2)(BO3)(2)WO4: Growth and characterization

Popis výsledku anglicky

An oxoborate, (Pb3O)(2)(BO3)(2)WO4, has been prepared by solid-state reaction methods below 620 degrees C. Single-crystal XRD analysis shows that it crystallizes in the orthorhombic group Cmcm with a = 18.480(4) angstrom, b = 6.3567(13) angstrom, c = 11.672(2) angstrom. Z = 4. The crystal structure is composed of one-dimensional 1/infinity [Pb3O](4+) chains formed by corner-sharing OPb4 tetrahedra. BO3 and WO4 groups are located around the chains to hold them together via Pb-O bonds. The IR spectra further confirmed the presence of BO3 groups. Furthermore we have performed theoretical calculations by employing the all-electron full potential linearized augmented plane wave (FP-LAPW) method to solve the Kohn Sham equations. Starting from our XRD data wehave optimized the atomic positions by minimizing the forces. These are used to calculate the electronic band structure, the atomic site-decomposed density of states, electron charge density and the chemical bonding features. The calcula

Druh

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

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

MATERIALS RESEARCH BULLETIN

ISSN

0025-5408

e-ISSN

—

Svazek periodika

47

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

2552-2560

Kód UT WoS článku

000309081400070

EID výsledku v databázi Scopus

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