NDLI: Crystal structure, coloring problem and magnetism of $Gd_{5−x}Zr_{x}Si

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Yao, Jinlei Lyutyy, Pavlo Mozharivskyj, Yurij
Description	Author Affiliation: Yao J ( Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada.)
Abstract	Ternary $Gd_{5−x}Zr_{x}Si_{4}$ silicides were synthesized by arc melting of the constituent elements and subsequent heat treatments. The $Gd_{5−x}Zr_{x}Si_{4}$ phases adopt the orthorhombic $Gd_{5}Si_{4}-type$ (space groupPnma) structure for x ≤ 0.25 and the tetragonal $Zr_{5}Si_{4}-type$ (space $groupP4_{1}2_{1}2)$ structure for x ≥ 1.0, respectively. The samples with intermediate compositions contain two phases. Single-crystal X-ray diffraction reveals a preferential site occupancy for Zr on the three metal sites in the order of M3 > M2 > M1. Size arguments based on the local coordination environments suggest that the larger Gd atoms preferentially occupy the larger M1 site, while the smaller Zr atoms tend to occupy the smaller metal sites, M2 and M3. Tight-binding linear-muffin-tin orbital calculations illustrate a role of the metal-silicon bonds in the metal site occupation. An increase in the valence electron concentration through the Zr substitution weakens the Si–Si interactions but enhances the metal-silicon and metal-metal interactions. The Curie temperature of $Gd_{5−x}Zr_{x}Si_{4}$ decreases gradually with the increasing Zr content.
ISSN	14779226
Issue Number	16
Journal	Dalton Trans.
Volume Number	40
e-ISSN	13645447
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2011-04-28
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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