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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Single-crystal oxoborate (Pb3O)(2)(BO3)(2)WO4: Growth and characterization
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BH - Optics, masers and lasers
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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