ScPdZn and ScPtZn with YAlGe Type Structure – Group‐Subgroup Relation and 45Sc Solid State NMR Spectroscopy1. Issue 2 (20th August 2012)

• Record Type: Journal Article
• Authors: Hoffmann, Rolf‐Dieter; Mishra, Trinath; Heying, Birgit; Rodewald, Ute Ch.; Matar, Samir F.; Deters, Heinz; Eckert, Hellmut; Pöttgen, Rainer
• Is Part Of: Zeitschrift für anorganische und allgemeine Chemie. Volume 639:Issue 2(2013)
• Page Start: 246
• Page End: 253
• Publication Date: 2012-08-20
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry -- Periodicals; 540
• DOI: 10.1002/zaac.201200200
• Languages: English
• ISSNs: 0044-2313

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>The intermetallic compounds ScPdZn and ScPtZn were prepared from the elements by high‐frequency melting in sealed tantalum ampoules. Both structures were refined from single crystal X‐ray diffractometer data: YAlGe type, <italic>Cmcm</italic>, <italic>a</italic> = 429.53(8), <italic>b</italic> = 907.7(1), <italic>c</italic> = 527.86(1) pm, <italic>wR</italic>2 = 0.0375, 231 F<sup>2</sup> values, for ScPdZn and <italic>a</italic> = 425.3(1), <italic>b</italic> = 918.4(2), <italic>c</italic> = 523.3(1) pm, <italic>wR</italic>2 = 0.0399, 213 <italic>F</italic><sup>2</sup> values for ScPtZn with 14 variables per refinement. The structures are orthorhombically distorted variants of the AlB<sub>2</sub> type. The scandium and palladium (platinum atoms) build up ordered networks Sc<sub>3</sub>Pd<sub>3</sub> and Sc<sub>3</sub>Pt<sub>3</sub> (boron networks) which are slightly shifted with respect to each other. These networks are penetrated by chains of zinc atoms (262 pm in ScPtZn) which correspond to the aluminum positions, i.e. Zn(ScPd) and Zn(ScPt). The corresponding group‐subgroup scheme and the differences in chemical bonding with respect to other AlB<sub>2</sub>‐derived <italic>RE</italic>PdZn and <italic>RE</italic>PtZn compounds are discussed. <sup>45</sup>Sc solid state NMR spectra confirm the single crystallographic scandium sites. From electronic band structure calculations the two compounds are found metallic with free electron like behavior at the Fermi level. A larger cohesive energy for ScPtZn suggests a more strongly bonded intermetallic than ScPdZn. Electron localization and overlap population analyses identify the largest bonding for scandium with the transition metal (Pd, Pt).</p> </abstract>