X-ray Diffraction, X-ray Photoelectron Spectra, Crystal Structure, and Optical Properties of Centrosymmetric Strontium Borate Sr2B16O26

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010030" target="_blank" >RIV/60076658:12640/09:00010030 - 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

X-ray Diffraction, X-ray Photoelectron Spectra, Crystal Structure, and Optical Properties of Centrosymmetric Strontium Borate Sr2B16O26

Popis výsledku v původním jazyce

AB We report results of X-ray diffraction (XRD) and valence band X-ray photoelectron (VB-XPS) spectra for strontium borate Sr2B16O26. The X-ray structural analysis shows that the single crystals of Sr2B16O26 crystallize in the monoclinic space group P2(1)lc with a = 8.408(1) angstrom, b = 16.672(1) angstrom, c = 13.901(2) angstrom, beta = 106.33( 1)degrees, and Z = 4. The crystal structure consists of a 3D network of the complex borate anion [B16O20O12/2](4-), formed by 12 BO3 triangles and four BO4 tetrahedra, which can be viewed as three linked [B3O3O4/2](-) triborate groups bonded to one pentaborate [B5O6O4/2](-) group and two BO3 triangles. Using this structure, we have performed theoretical calculations using the all-electron full potential linearized augmented plane wave (FP-LAPW) method for the hand Structure, density of states, electron charge density, and the frequency-dependent optical properties. Our experimental VB-XPS of Sr2B16O26 is compared with results of our FP-LAPW ca

Název v anglickém jazyce

X-ray Diffraction, X-ray Photoelectron Spectra, Crystal Structure, and Optical Properties of Centrosymmetric Strontium Borate Sr2B16O26

Popis výsledku anglicky

AB We report results of X-ray diffraction (XRD) and valence band X-ray photoelectron (VB-XPS) spectra for strontium borate Sr2B16O26. The X-ray structural analysis shows that the single crystals of Sr2B16O26 crystallize in the monoclinic space group P2(1)lc with a = 8.408(1) angstrom, b = 16.672(1) angstrom, c = 13.901(2) angstrom, beta = 106.33( 1)degrees, and Z = 4. The crystal structure consists of a 3D network of the complex borate anion [B16O20O12/2](4-), formed by 12 BO3 triangles and four BO4 tetrahedra, which can be viewed as three linked [B3O3O4/2](-) triborate groups bonded to one pentaborate [B5O6O4/2](-) group and two BO3 triangles. Using this structure, we have performed theoretical calculations using the all-electron full potential linearized augmented plane wave (FP-LAPW) method for the hand Structure, density of states, electron charge density, and the frequency-dependent optical properties. Our experimental VB-XPS of Sr2B16O26 is compared with results of our FP-LAPW ca

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 Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Svazek periodika

113

Číslo periodika v rámci svazku

27

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

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Kód UT WoS článku

000267651600019

EID výsledku v databázi Scopus

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