Journal Article

PHPPUBDB-4787

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Planar versus puckered nets in the polar intermetallic series EuGaTt (Tt = Si, Ge, Sn)

You, T. ; Grin, Y. ; Miller, G. J. ; DESY

2007
American Chemical Society Washington, DC

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Please use a persistent id in citations: doi:10.1021/ic701111e

Abstract: The ternary polar intermetallic compounds EuGaTt (Tt = Si, Ge, Sn) have been synthesized and characterized experimentally, as well as theoretically. EuGaSi crystallizes in the hexagonal AlB(2)-type structure (space group P6/mmm, Z = 1, Pearson symbol hP3) with randomly distributed Ga and Si atoms on the graphite-type planes: a = 4.1687(6) A, c = 4.5543(9) A. On the other hand, EuGaGe and EuGaSn adopt the hexagonal YPtAs-type structure (space group P6(3)/mmc, Z = 4, Pearson symbol hP12): a = 4.2646(6) A and c = 18.041(5) A for EuGaGe; a = 4.5243(5) A and c = 18.067(3) A for EuGaSn. The three crystal structures contain formally [GaTt](2-) polyanionic 3-bonded, hexagonal networks, which change from planar to puckered and exhibit a significant decrease in interlayer Ga-Ga distances as the size of Tt increases. Magnetic susceptibility measurements of this series of compounds show Curie-Weiss behavior above 86(5), 95(5), and 116(5) K with magnetic moments of 7.93, 7.97, and 7.99 mu(B) for EuGaSi, EuGaGe, and EuGaSn, respectively, indicating a 4f(7) electronic configuration (Eu(2+)) for Eu atoms. X-ray absorption spectra (XAS) are also consistent with these magnetic properties. Electronic structure calculations supplemented by a crystal orbital Hamilton population (COHP) analysis identifies the synergy between atomic sizes, from both Eu and Tt atoms, and the orbital contributions from Eu toward influencing the structural features of EuGaTt. A multicentered interaction between planes of Eu atoms and the [GaTt](2-) layers rather than through-space Ga-Ga bonding is seen in ELF distributions.

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Contributing Institute(s):

1. Experiments with synchrotron radiation (HASYLAB)

Research Program(s):

1. Facility (machine) DORIS/PETRA (POF1-DORIS-PETRA-20130405) (POF1-DORIS-PETRA-20130405)
2. DORIS Beamline E4 (POF1-550) (POF1-550)
3. DORIS Beamline A1 (POF1-550) (POF1-550)
4. FS-Proposal: II-20060145 (II-20060145) (II-20060145)

Experiment(s):

1. Facility (machine) DORIS III
2. DORIS Beamline E4 (DORIS III)
3. DORIS Beamline A1 (DORIS III)

Appears in the scientific report 2007
Notes: No copyright permission for full text

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Database coverage:
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