English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  The Solid Solution Sr1-xBaxGa2: Substitutional Disorder and Chemical Bonding Visited by NMR Spectroscopy and Quantum Mechanical Calculations

Pecher, O., Mausolf, B., Lamberts, K., Oligschläger, D., Niewieszol (nee Merkens), C., Englert, U., et al. (2015). The Solid Solution Sr1-xBaxGa2: Substitutional Disorder and Chemical Bonding Visited by NMR Spectroscopy and Quantum Mechanical Calculations. Chemistry – A European Journal, 21(40), 13971-13982. doi:10.1002/chem.201501910.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-02B6-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-1813-F
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Pecher, Oliver1, Author              
Mausolf, Bernhard2, Author
Lamberts, Kevin2, Author
Oligschläger, Dirk2, Author
Niewieszol (nee Merkens), Carina2, Author
Englert, Ulli2, Author
Haarmann, Frank2, Author
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2External Organizations, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: Complete miscibility of the intermetallic phases (IPs) SrGa2 and BaGa2 forming the solid solution Sr1-xBaxGa2 is shown by means of X-ray diffraction, thermoanalytical and metallographic studies. Regarding the distances of Sr/Ba sites versus substitution degree, a model of isolated substitution centres (ISC) for up to 10% cation substitution is explored to study the influence on the Ga bonding situation. A combined application of NMR spectroscopy and quantum mechanical (QM) calculations proves the electric field gradient (EFG) to be a sensitive measure of different bonding situations. The experimental resolution is boosted by orientation-dependent NMR on magnetically aligned powder samples, revealing in first approximation two different Ga species in the ISC regimes. EFG calculations using superlattice structures within periodic boundary conditions are in fair agreement with the NMR spectroscopy data and are discussed in detail regarding their application on disordered IPs.

Details

show
hide
Language(s): eng - English
 Dates: 2015-09-282015-09-28
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000363331200019
DOI: 10.1002/chem.201501910
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Chemistry – A European Journal
  Other : Chem. – Eur. J.
  Other : Chem. Eur. J.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Weinheim, Germany : VCH Verlagsgesellschaft
Pages: - Volume / Issue: 21 (40) Sequence Number: - Start / End Page: 13971 - 13982 Identifier: ISSN: 0947-6539
CoNE: https://pure.mpg.de/cone/journals/resource/954926979058