Synthesis, single-crystal structure refinement and Fe/T site preference in the ternary borides FexT7−xB3 (T=Ru, Rh; 0&lt;x≤1.5)

Fokwa, Boniface P. T.; Dronskowski, Richard

doi:10.1016/j.jallcom.2006.03.079

Cited by 20 publications

(36 citation statements)

References 11 publications

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“…[4] The average M'-B distance in each structure ( % 2.20 ) is the shortest one, and it is slightly wider than the average covalent radii sum of 2.07 (2.07 for either Ru-B or Rh-B); these interactions very probably correspond to the strongest bonds. Similar RuÀB and RhÀB bonds were found in the phases Sc 2 Ru 5 B 4 (2.18 ), [8] Ti 1.6 Os 1.4 RuB 2 (2.16 ), [12] FeRh 6 B 3 (2.15 ), [13] Fe x M' 7Àx B 3 (2.14 for M': Ru and 2.13 for M': Rh), [14] and Sr 2 Ru 7 B 8 (2.05-2.20 ).…”

Section: Introductionsupporting

confidence: 68%

Rational Synthetic Tuning between Itinerant Antiferromagnetism and Ferromagnetism in the Complex Boride Series Sc₂FeRu_5−nRh_nB₂ (0≤n≤5)

Fokwa

Lueken

Dronskowski

2007

Chemistry A European J

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Single crystals of the complex boride series Sc(2)FeRu(5-n)Rh(n)B(2) (n=1, 3, 4) were synthesized by arc-melting the elements in water-cooled copper crucibles under argon atmospheres and were chemically characterized by single-crystal XRD and EDX analyses. The new compounds are isotypic and crystallize in the tetragonal space group P4/mbm with Z=2, adopting a substitutional variant of the Ti(3)Co(5)B(2)-type structure. The magnetically active iron atoms are arranged in chains with intra- and interchain distances of about 3.02 and 6.60 A, respectively. Strong ferromagnetic interactions are observed for both Sc(2)FeRuRh(4)B(2) (64 valence electrons (VE), TC approximately 350 K, mu(a)=3.1 mu(B)) and Sc(2)FeRu(2)Rh(3)B(2) (63 VE, T(C) approximately 300 K, mu(a)=3.0 mu(B)), whereas antiferromagnetic interactions are found in the case of Sc(2)FeRu(4)RhB(2) (61 VE, T(N) approximately 10 K, mu(eff)=3.2): The magnetism of the entire Sc(2)FeRu(5-n)Rh(n)B(2) (0

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Section: Introductionsupporting

confidence: 68%

Rational Synthetic Tuning between Itinerant Antiferromagnetism and Ferromagnetism in the Complex Boride Series Sc₂FeRu_5−nRh_nB₂ (0≤n≤5)

Fokwa

Lueken

Dronskowski

2007

Chemistry A European J

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“…18 In the isotypic Ti 9 M 2 Ru 18 B 8 (M = CrÀZn) phases, the heteroatomic RuÀB and RuÀTi interactions were found to be mainly responsible for their structural stability. In the new phases, these heteroatomic interactions are also the main structural stabilizing factors, as found by crystal orbital Hamilton population (COHP) bonding analysis of the hypothetical "Ti 8.5 Fe 2.5 Ru 18 B 8 " phase, which also belongs to the Ti 9Àn Fe 2þn Ru 18 B 8 series.…”

Section: Resultsmentioning

confidence: 91%

Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Synthesis, Crystal Chemistry and Magnetism

et al. 2011

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Single-phase polycrystalline samples and single crystals of the complex boride phases Ti 8 Fe 3 Ru 18 B 8 and Ti 7 Fe 4 Ru 18 B 8 have been synthesized by arc melting the elements. The phases were characterized by powder and single-crystal X-ray diffraction as well as energy-dispersive X-ray analysis. They are new substitutional variants of the Zn 11 Rh 18 B 8 structure type, space group P4/mbm (no. 127). The particularity of their crystal structure lies in the simultaneous presence of dumbbells which form ladders of magnetically active iron atoms along the [001] direction and two additional mixed iron/titanium chains occupying Wyckoff sites 4h and 2b. The ladder substructure is ca. 3.0 Å from the two chains at the 4h, which creates the sequence chain-ladder-chain, establishing a new structural and magnetic motif, the scaffold. The other chain (at 2b) is separated by at least 6.5 Å from this scaffold. According to magnetization measurements, ABSTRACT:Single-phase polycrystalline samples and single crystals of the complex boride phases Ti 8 Fe 3 Ru 18 B 8 and Ti 7 Fe 4 Ru 18 B 8 have been synthesized by arc melting the elements. The phases were characterized by powder and single-crystal X-ray diffraction as well as energy-dispersive X-ray analysis. They are new substitutional variants of the Zn 11 Rh 18 B 8 structure type, space group P4/mbm (no. 127). The particularity of their crystal structure lies in the simultaneous presence of dumbbells which form ladders of magnetically active iron atoms along the [001] direction and two additional mixed iron/titanium chains occupying Wyckoff sites 4h and 2b. The ladder substructure is ca. 3.0 Å from the two chains at the 4h, which creates the sequence chainÀladderÀchain, establishing a new structural and magnetic motif, the scaffold. The other chain (at 2b) is separated by at least 6.5 Å from this scaffold. According to magnetization measurements, Ti 8 Fe 3 Ru 18 B 8 and Ti 7 Fe 4 Ru 18 B 8 order ferrimagnetically below 210 and 220 K, respectively, with the latter having much higher magnetic moments than the former. However, the magnetic moment observed for Ti 8 Fe 3 Ru 18 B 8 is unexpectedly smaller than the recently reported Ti 9 Fe 2 Ru 18 B 8 ferromagnet. The variation of the magnetic moments observed in these new phases can be adequately understood by assuming a ferrimagnetic ordering involving the three different iron sites. Furthermore, the recorded hysteresis loops indicate a semihard magnetic behavior for the two phases. The highest H c value (28.6 kA/m), measured for Ti 7 Fe 4 Ru 18 B 8 , lies just at the border of those of hard magnetic materials.

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“…When comparing these results with the experimental single crystal lattice parameters of Fe 1.3 Rh 5.7 B 3 [11], there is a typical overestimation of the GGA-calculated values a = b = 7.4844 Å and c = 4.7502 Å (triclinic symmetry), which are slightly higher (ca. 2% overestimation) than the experimental values (a = 7.3519 Å, c = 4.6528 Å).…”

Section: B 3 Phasesmentioning

confidence: 85%

“…Increasing the amount of M in these compounds will surely have an impact on their magnetic properties. In a previous experimental work, it was shown that a further addition of iron in FeRh 6 B 3 trough Rh-substitution is limited by geometrical and electronic considerations, leading to the chemical formula Fe 1.3 Rh 5.7 B 3 [11]. In the crystal structure of this phase iron was found (mixed with rhodium) in the expected 6c site and also in the 2b site but was absent in the second 6c site.…”

Section: Introductionmentioning

confidence: 94%

“…At first glance this finding seems to be in contradiction with the experimental result of Fe/Rh mix-occupancy at 2b. However, a detailed analysis of the experimental structure of Fe 1.3 Rh 5.7 B 3 indicates, that out of the 0.3 Fe atom remaining after putting 1 Fe into the 6c position, only 23% (0.07) enters the 2b site whereas the remaining 77% (0.24) goes into the 6c site [11]. Therefore, the excess iron preferentially occupies the 6c site and not the 2b site, in agreement with the structure optimization results.…”

Section: B 3 Phasesmentioning

confidence: 99%

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Site preference and magnetic orderings in the intermetallic boride series M 1.5 Rh 5.5 B 3 (M = Cr, Mn, Fe, Co, Ni) from first principles DFT calculations

Ndassa

Fokwa

2014

Computational Materials Science

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Synthesis, single-crystal structure refinement and Fe/T site preference in the ternary borides FexT7−xB3 (T=Ru, Rh; 0<x≤1.5)

Cited by 20 publications

References 11 publications

Rational Synthetic Tuning between Itinerant Antiferromagnetism and Ferromagnetism in the Complex Boride Series Sc₂FeRu_5−nRh_nB₂ (0≤n≤5)

Rational Synthetic Tuning between Itinerant Antiferromagnetism and Ferromagnetism in the Complex Boride Series Sc₂FeRu_5−nRh_nB₂ (0≤n≤5)

Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Synthesis, Crystal Chemistry and Magnetism

Site preference and magnetic orderings in the intermetallic boride series M 1.5 Rh 5.5 B 3 (M = Cr, Mn, Fe, Co, Ni) from first principles DFT calculations

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Synthesis, single-crystal structure refinement and Fe/T site preference in the ternary borides FexT7−xB3 (T=Ru, Rh; 0<x≤1.5)

Cited by 20 publications

References 11 publications

Rational Synthetic Tuning between Itinerant Antiferromagnetism and Ferromagnetism in the Complex Boride Series Sc2FeRu5−nRhnB2 (0≤n≤5)

Rational Synthetic Tuning between Itinerant Antiferromagnetism and Ferromagnetism in the Complex Boride Series Sc2FeRu5−nRhnB2 (0≤n≤5)

Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Synthesis, Crystal Chemistry and Magnetism

Site preference and magnetic orderings in the intermetallic boride series M 1.5 Rh 5.5 B 3 (M = Cr, Mn, Fe, Co, Ni) from first principles DFT calculations

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Rational Synthetic Tuning between Itinerant Antiferromagnetism and Ferromagnetism in the Complex Boride Series Sc₂FeRu_5−nRh_nB₂ (0≤n≤5)

Rational Synthetic Tuning between Itinerant Antiferromagnetism and Ferromagnetism in the Complex Boride Series Sc₂FeRu_5−nRh_nB₂ (0≤n≤5)