Crystal Structure, Chemical Bonding and Magnetism Studies for Three Quinary Polar Intermetallic Compounds in the (Eu1-xCax)(9)In-8(Ge1-ySny)(8) (x=0.66, y=0.03) and the (Eu1-xCax)(3)In(Ge3-ySn1+y) (x=0.66, 0.68; y=0.13, 0.27) Phases

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Three quinary polar intermetallic compounds in the (Eu1-xCax)(9)In-8(Ge1-ySny)(8) (x = 0.66, y = 0.03) and the (Eu1-xCax)(3)In(Ge3-ySn1+y) (x = 0.66, 0.68; y = 0.13, 0.27) phases have been synthesized using the molten In-metal flux method, and the crystal structures are characterized by powder and single-crystal X-ray diffractions. Two orthorhombic structural types can be viewed as an assembly of polyanionic frameworks consisting of the In(Ge/Sn)(4) tetrahedral chains, the bridging Ge-2 dimers, either the annulene-like 12-membered rings for the (Eu1-xCax)(9)In-8(Ge1-ySny)(8) series or the cis-trans Ge/Sn-chains for the (Eu1-xCax)(3)In(Ge3-ySn1+y) series, and several Eu/Ca-mixed cations. The most noticeable difference between two structural types is the amount and the location of the Sn-substitution for Ge: only a partial substitution (11%) occurs at the In(Ge/Sn)(4) tetrahedron in the (Eu1-xCax)(9)In-8(Ge1-ySny)(8) series, whereas both a complete and a partial substitution (up to 27%) are observed, respectively, at the cis-trans Ge/Sn-chain and at the In(Ge/Sn)(4) tetrahedron in the (Eu1-xCax)(3)In(Ge3-ySn1+y) series. A series of tight-binding linear muffin-tin orbital calculations is conducted to understand overall electronic structures and chemical bonding among components. Magnetic susceptibility measurement indicates a ferromagnetic ordering of Eu atoms below 5 K for Eu1.02(1)Ca1.98InGe2.87(1)Sn1.13.
Publisher
MDPI AG
Issue Date
2015-04
Language
English
Article Type
Article
Keywords

LOCALIZATION FUNCTIONS; SITE-PREFERENCE; LI; TRANSITION; SYSTEM; SERIES; SR; EU; GE; CE

Citation

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v.16, no.4, pp.9017 - 9036

ISSN
1422-0067
DOI
10.3390/ijms16049017
URI
http://hdl.handle.net/10203/198955
Appears in Collection
CH-Journal Papers(저널논문)
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