Structure refinement of skutterudite-type cobalt triantimonide, CoSb3

Schmidt, Th.; Kliche, G.; Lutz, H. D.

doi:10.1107/s0108270187090590

Cited by 91 publications

(67 citation statements)

References 4 publications

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“…Our optimized lattice parameter for CoSb 3 is a = 9.048 Å , which is only 0.01% larger than the experimental value of 9.039 Å. 23 Our optimized lattice 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 4 parameter for TiCoSb is a = 5.855 Å, which is only 0.48% smaller than the experimental value of 5.883 Å. 24 These calculated values are in good agreement with the previously published theoretical value of 9.14 Å for CoSb 3 and 5.89 Å for TiCoSb.…”

Section: Methodscontrasting

confidence: 59%

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Structure and Failure Mechanism of the Thermoelectric CoSb₃/TiCoSb Interface

Hao

Aydemir

et al. 2016

ACS Appl. Mater. Interfaces

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Abstract:The brittle behavior and low strength of CoSb 3 /TiCoSb interface are serious issues concerning the engineering applications of CoSb 3 based or CoSb 3 /TiCoSb segmented thermoelectric devices. To illustrate the failure mechanism of the CoSb 3 /TiCoSb interface, we apply density functional theory to investigate the interfacial behavior and examine the response during tensile deformations. We find that both CoSb 3 (100)/TiCoSb(111) and CoSb 3 (100)/TiCoSb(110) are energetically favorable interfacial structures. Failure of the CoSb 3 /TiCoSb interface occurs in CoSb 3 since the structural stiffness of CoSb 3 is much weaker than that of TiCoSb. This failure within CoSb 3 can be explained through the softening of the Sb−Sb bond along with the cleavage of the Co−Sb bond in the interface. The failure mechanism the CoSb 3 /TiCoSb interface is similar to that of bulk CoSb 3 , but the ideal tensile strength and failure strain of the CoSb 3 /TiCoSb interface are much lower than those of bulk CoSb 3 . This can be attributed to the weakened stiffness of the Co−Sb framework due to structural rearrangement near the interfacial region.

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Section: Methodscontrasting

confidence: 59%

“…(Figure 1(a)). 23 The Co atoms form a simple cubic framework within which 4 Sb atoms are arranged into a planar rectangular ring. There are 6 such rings in the unit cell, but two of the eight Co cubes remain empty, giving rise to two void cages.…”

Section: Methodsmentioning

confidence: 99%

Structure and Failure Mechanism of the Thermoelectric CoSb₃/TiCoSb Interface

Hao

Aydemir

et al. 2016

ACS Appl. Mater. Interfaces

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“…Featured in the structure are distorted square X 4 Zintl polyanions that have a formal charge of 4 À . Thus, the simple binary compounds have a semiconducting electron count for B elements from group 9; the B ions, Co, Rh and Ir, formally 3 þ , have the electron configuration nd 6 . In octahedral coordination and low spin, they thus have a filled t 2g band and an empty e g band, with an energy gap between them.…”

mentioning

confidence: 99%

“…NaCl, with Na 1 þ , configuration 2s 2 2p 6 , and Cl 1 À , configuration 3s 2 3p 6 , is the canonical example. For many compounds, however, the electron-counting and stability rules are not as straightforward.…”

mentioning

confidence: 99%

“…They have the general formula BX 3 , where B is a transition metal element such as Fe, Co, Rh or Ir and X is a pnictogen such as P, As or Sb (see Fig. 1a) [5][6][7] ; they typically crystallize in cubic space group Im 3 (#204) with two B 4 X 12 formula units and two large empty cages per unit cell. The B ions are in the 8c (1/4, 1/4, 1/4) site and the X ions are in the 24g (0, y, z) site with yB0.15 and zB0.…”

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confidence: 99%

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A large family of filled skutterudites stabilized by electron count

et al. 2015

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The Zintl concept is important in solid-state chemistry to explain how some compounds that combine electropositive and main group elements can be stable at formulas that at their simplest level do not make any sense. The electronegative elements in such compounds form a polyatomic electron-accepting molecule inside the solid, a 'polyanion', that fills its available energy states with electrons from the electropositive elements to obey fundamental electroncounting rules. Here we use this concept to discover a large family of filled skutterudites based on the group 9 transition metals Co, Rh, and Ir, the alkali, alkaline-earth, and rare-earth elements, and Sb 4 polyanions. Forty-three new filled skutterudites are reported, with 63 compositional variations-results that can be extended to the synthesis of hundreds of additional new compounds. Many interesting electronic and magnetic properties can be expected in future studies of these new compounds.

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