2015
DOI: 10.1002/chem.201501910
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The Solid Solution Sr1−xBaxGa2: Substitutional Disorder and Chemical Bonding Visited by NMR Spectroscopy and Quantum Mechanical Calculations

Abstract: Complete miscibility of the intermetallic phases (IPs) SrGa2 and BaGa2 forming the solid solution Sr(1-x)Ba(x)Ga2 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 … Show more

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Cited by 8 publications
(25 citation statements)
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“…In contrast, atomico rdering of the mixed occupieds ites was found for CaBa 2 Ge 2 .I na ddition, larger unit cells with varying colouring schemes of the two crystallographic sites of the anionic sublattice have been reported as superlattice structures of the BaAl 4 type. [33] Similar attempts have been reported for complex types of substitution of the alkaline-earthm etals in Sr 1Àx Ga 2 + 3x and Ca 1Àx Ga 2 + 3x as well as vacanciest hat influence Cu bonding in Cu 1Àx Al 2 . [18,30] The XRD-NMR-QMa pproachw as thereby appliedt ot he binaryI Ps MGa 2 with M = Ca,S r, and Ba [31] and MGa 4 with M = Na, Ca, Sr,a nd Ba [32] to gain insight into the chemical bonding of the Ga atoms.…”
Section: Introductionsupporting
confidence: 63%
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“…In contrast, atomico rdering of the mixed occupieds ites was found for CaBa 2 Ge 2 .I na ddition, larger unit cells with varying colouring schemes of the two crystallographic sites of the anionic sublattice have been reported as superlattice structures of the BaAl 4 type. [33] Similar attempts have been reported for complex types of substitution of the alkaline-earthm etals in Sr 1Àx Ga 2 + 3x and Ca 1Àx Ga 2 + 3x as well as vacanciest hat influence Cu bonding in Cu 1Àx Al 2 . [18,30] The XRD-NMR-QMa pproachw as thereby appliedt ot he binaryI Ps MGa 2 with M = Ca,S r, and Ba [31] and MGa 4 with M = Na, Ca, Sr,a nd Ba [32] to gain insight into the chemical bonding of the Ga atoms.…”
Section: Introductionsupporting
confidence: 63%
“…The maxima of the endothermic melting signal are continuouslys hifted from the low melting component to the high meltingc omponent with increasing Al substitution. [33,44] Hence, Sr(Al 1Àx Ga x ) 4 can be described as as olid solution of low-melting SrGa 4 and high melting SrAl 4 with full miscibility.T he Ba(Al 1Àx Ga x ) 4 situation is similar but less pronounced with regard to the DTAl ine shape due to aw orse signal-to-noise ratio. The experimentalr esolution for Ba(Al 1Àx Ga x ) 4 was worse indicating less crystalline materials relative to Sr(Al 1Àx Ga x ) 4 .F or Sr(Al 1Àx Ga x ) 4 with x = 0.925, 0.9, and 0.5, al essi ntense endothermic signal was detected just before the intense meltings ignal ( Figure S2 in the Supporting Information).T his DTAl ine shape indicates as mall separation of the liquidus and solidusl ine of the pseudobinarys ystem SrAl 4 -SrGa 4 .…”
Section: Dtam Easurementsmentioning
confidence: 99%
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