Tb4FeGe8 grown in liquid gallium

Trans-cis chains from the distortion of a planar Ge square net

Marina A. Zhuravleva, Daniel Bilc, Robert J. Pcionek, S. D. Mahanti, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

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Abstract

The ternary germanide Tb4FeGe8 was obtained from Ga flux reactions. The crystal structure studied with single-crystal X-ray diffraction revealed the existence of an orthorhombic average substructure (Cmcm, Z = 1) with cell parameters a = 4.1118(14) Å, b = 15.844(5) Å, and c = 3.9885(15) A. The refinement [I > 2σ(I)] converged to final residuals R1/wR2 = 0.0363/0.0893. The average structure (CeNiSi 2-type) consists of a 3D [Fe1/4Ge2] framework where Ge atoms form a square net and Fe atoms reside alternatively above and below it with only 1/4 occupation probability. X-ray and electron diffraction studies showed a modulation in the Ge net. The modulated structure was refined based on a 4-fold monoclinic supercell (P21/n) with parameters a = 5.7315(11) Å, b = 15.842(3) Å, c = 11.438(2) Å, and β = 91.724(4)° with R1/WR2 = 0.0643/0.1735 and uncovered a severe distortion of the Ge square net. The Ge atoms are displaced to form an array of cis-trans chains. The Ge-Ge distances within these chains are distinctively bonding, whereas those between the chains are nonbonding. Results of the electronic structure calculations and magnetic measurements are also reported. The structural distortions found in Tb4FeGe8 cast a doubt onto the correctness of many of the reported REM 1-xGe2 disordered compounds and call for reinvestigation.

Original languageEnglish
Pages (from-to)2177-2188
Number of pages12
JournalInorganic Chemistry
Volume44
Issue number7
DOIs
Publication statusPublished - Apr 7 2005

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Gallium
gallium
Atoms
Liquids
liquids
atoms
X ray diffraction
Magnetic variables measurement
substructures
diffraction
Electron diffraction
occupation
magnetic measurement
Electronic structure
casts
x rays
electron diffraction
Crystal structure
Modulation
Single crystals

ASJC Scopus subject areas

  • Inorganic Chemistry

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Tb4FeGe8 grown in liquid gallium : Trans-cis chains from the distortion of a planar Ge square net. / Zhuravleva, Marina A.; Bilc, Daniel; Pcionek, Robert J.; Mahanti, S. D.; Kanatzidis, Mercouri G.

In: Inorganic Chemistry, Vol. 44, No. 7, 07.04.2005, p. 2177-2188.

Research output: Contribution to journalArticle

Zhuravleva, Marina A. ; Bilc, Daniel ; Pcionek, Robert J. ; Mahanti, S. D. ; Kanatzidis, Mercouri G. / Tb4FeGe8 grown in liquid gallium : Trans-cis chains from the distortion of a planar Ge square net. In: Inorganic Chemistry. 2005 ; Vol. 44, No. 7. pp. 2177-2188.
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abstract = "The ternary germanide Tb4FeGe8 was obtained from Ga flux reactions. The crystal structure studied with single-crystal X-ray diffraction revealed the existence of an orthorhombic average substructure (Cmcm, Z = 1) with cell parameters a = 4.1118(14) {\AA}, b = 15.844(5) {\AA}, and c = 3.9885(15) A. The refinement [I > 2σ(I)] converged to final residuals R1/wR2 = 0.0363/0.0893. The average structure (CeNiSi 2-type) consists of a 3D [Fe1/4Ge2] framework where Ge atoms form a square net and Fe atoms reside alternatively above and below it with only 1/4 occupation probability. X-ray and electron diffraction studies showed a modulation in the Ge net. The modulated structure was refined based on a 4-fold monoclinic supercell (P21/n) with parameters a = 5.7315(11) {\AA}, b = 15.842(3) {\AA}, c = 11.438(2) {\AA}, and β = 91.724(4)° with R1/WR2 = 0.0643/0.1735 and uncovered a severe distortion of the Ge square net. The Ge atoms are displaced to form an array of cis-trans chains. The Ge-Ge distances within these chains are distinctively bonding, whereas those between the chains are nonbonding. Results of the electronic structure calculations and magnetic measurements are also reported. The structural distortions found in Tb4FeGe8 cast a doubt onto the correctness of many of the reported REM 1-xGe2 disordered compounds and call for reinvestigation.",
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N2 - The ternary germanide Tb4FeGe8 was obtained from Ga flux reactions. The crystal structure studied with single-crystal X-ray diffraction revealed the existence of an orthorhombic average substructure (Cmcm, Z = 1) with cell parameters a = 4.1118(14) Å, b = 15.844(5) Å, and c = 3.9885(15) A. The refinement [I > 2σ(I)] converged to final residuals R1/wR2 = 0.0363/0.0893. The average structure (CeNiSi 2-type) consists of a 3D [Fe1/4Ge2] framework where Ge atoms form a square net and Fe atoms reside alternatively above and below it with only 1/4 occupation probability. X-ray and electron diffraction studies showed a modulation in the Ge net. The modulated structure was refined based on a 4-fold monoclinic supercell (P21/n) with parameters a = 5.7315(11) Å, b = 15.842(3) Å, c = 11.438(2) Å, and β = 91.724(4)° with R1/WR2 = 0.0643/0.1735 and uncovered a severe distortion of the Ge square net. The Ge atoms are displaced to form an array of cis-trans chains. The Ge-Ge distances within these chains are distinctively bonding, whereas those between the chains are nonbonding. Results of the electronic structure calculations and magnetic measurements are also reported. The structural distortions found in Tb4FeGe8 cast a doubt onto the correctness of many of the reported REM 1-xGe2 disordered compounds and call for reinvestigation.

AB - The ternary germanide Tb4FeGe8 was obtained from Ga flux reactions. The crystal structure studied with single-crystal X-ray diffraction revealed the existence of an orthorhombic average substructure (Cmcm, Z = 1) with cell parameters a = 4.1118(14) Å, b = 15.844(5) Å, and c = 3.9885(15) A. The refinement [I > 2σ(I)] converged to final residuals R1/wR2 = 0.0363/0.0893. The average structure (CeNiSi 2-type) consists of a 3D [Fe1/4Ge2] framework where Ge atoms form a square net and Fe atoms reside alternatively above and below it with only 1/4 occupation probability. X-ray and electron diffraction studies showed a modulation in the Ge net. The modulated structure was refined based on a 4-fold monoclinic supercell (P21/n) with parameters a = 5.7315(11) Å, b = 15.842(3) Å, c = 11.438(2) Å, and β = 91.724(4)° with R1/WR2 = 0.0643/0.1735 and uncovered a severe distortion of the Ge square net. The Ge atoms are displaced to form an array of cis-trans chains. The Ge-Ge distances within these chains are distinctively bonding, whereas those between the chains are nonbonding. Results of the electronic structure calculations and magnetic measurements are also reported. The structural distortions found in Tb4FeGe8 cast a doubt onto the correctness of many of the reported REM 1-xGe2 disordered compounds and call for reinvestigation.

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