Determination of a new structure type in the Sc-Fe-Ge-Sn system

TitleDetermination of a new structure type in the Sc-Fe-Ge-Sn system
Publication TypeJournal Article
Year of Publication2013
AuthorsBrgoch J, Ran S, Thimmaiah S, Canfield PC, Miller GJ
Journal TitleJournal of Alloys and Compounds
Date Published01
Type of ArticleArticle
ISBN Number0925-8388
Accession NumberWOS:000311503000045
KeywordsCALCULATIONS, Disordered systems, electronic structure, growth, heat, single-crystals, Tin flux, x-ray diffraction

A new structure type has been discovered in the system Sc-Fe-Ge-Sn by employing Sn as a flux medium. According to single crystal X-ray diffraction, the new structure has a composition of Sc4Fe5Ge6.10(3)Sn1.47(2) and crystallizes in the space group Immm (No. 71, oI144) with lattice parameters of a = 5.230(1) angstrom, b = 13.467(3) angstrom, and c = 30.003(6) angstrom. The structure is composed of square anti-prismatic clusters that are condensed into zig-zag chains along the [010] direction. These chains are further condensed through a split Sn/Ge position, forming a three-dimensional network. Magnetization measurements indicate an antiferromagnetic phase transition near 240 K. Electronic structure calculations identified the most favorable bonding network in this new system. Using crystal orbital Hamilton population (COHP) curves and their integrated values (ICOHP), a polar intermetallic bonding network involving Sc-Ge as well as Fe-Sn and Fe-Ge contacts can be assigned to this new structure type. (C) 2012 Elsevier B. V. All rights reserved.

URL<Go to ISI>://WOS:000311503000045
Alternate JournalJ. Alloy. Compd.