Crystal synthesis and Debye temperature determination of PdSb2: Usefulness of single crystal precise structure analysis

Yoshiasa, Akira; Tokuda, Makoto; Kitahara, Ginga; Unoki, Kohei; Isobe, Hiroshi; Nakatsuka, Akihiko; Sugiyama, Kazumasa

doi:10.1016/j.jcrysgro.2021.126327

Cited by 5 publications

(10 citation statements)

References 16 publications

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“…The static disorder is the configurational disorder, while the dynamic disorder arises from the thermal vibration of atoms. The Debye temperature D for each atom can be estimated using the dynamic part in Debye-Waller factor based on the Debye approximation (Willis & Pryor, 1975;Wood et al, 2002;Christensen et al, 2006;Nakatsuka et al, 2011;Yoshiasa et al, 2016Yoshiasa et al, , 2021. We have estimated D for each atom in sites occupied solely by Au or Te using the values of U eq (Tables 3 and 5) under the assumption of no configurational disorder of atoms (the site where Ag substitutes for Au does contain configurational disorder components).…”

Section: Comparison Of Debye Temperatures Obtained From the Debye-wal...mentioning

confidence: 99%

“…Group V and VI elements (As, Sb, Bi, Se, Te), especially Te, form many minerals and compounds with gold, and are also frequently contained in gold minerals as subcomponents. Gold and platinum group compounds such as AuSb 2 , PtAs 2 and PdSe 2 have pyrite-type MX 2 structures characterized by an X 2 unit with X-X covalent bond in the structure (Ewald & Friedrich, 1914;Tokuda et al, 2019;Yoshiasa et al, 2021). On the other hand, Te-Te covalent bonds do not systematically occur in tellurides; for instance, they are absent in petzite.…”

Section: Introductionmentioning

confidence: 99%

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Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au_1–xAg_xTe₂ group minerals

Kitahara¹,

Yoshiasa²,

Tokuda³

et al. 2022

Acta Crystallogr B Struct Sci Cryst Eng Mater

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The structure refinement and XANES study of two gold–silver–tellurides [Au1+x Ag x Te2, krennerite (x = 0.11–0.13) and sylvanite (x = 0.29–0.31)] are presented and the structures are compared with the prototype structure of calaverite (x = 0.08–0.10). Whereas the latter is well known for being incommensurately modulated at ambient conditions, neither krennerite nor sylvanite present any modulation. This is attributed to the presence of relatively strong Te—Te bonds (bond distances < 2.9 Å) in the two minerals, which are absent in calaverite (bond distances > 3.2 Å). In both tellurides, trivalent gold occurs in slightly distorted square planar coordination, whereas monovalent gold, partly substituted by monovalent silver, presents a 2+2+2 coordination, corresponding to distorted rhombic bipyramids. The differentiation between bonding and non-bonding contacts is obtained by computation of the Effective Coordination Number (ECoN). The CHARge DIstribution (CHARDI) analysis is satisfactory for both tellurides but suggests that the Te—Te bond in the [Te3]2− anion is not entirely homopolar. Both tellurides can therefore be described as Madelung-type compounds, despite the presence of Te–Te in both structures.

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Section: Comparison Of Debye Temperatures Obtained From the Debye-wal...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au_1–xAg_xTe₂ group minerals

Kitahara¹,

Yoshiasa²,

Tokuda³

et al. 2022

Acta Crystallogr B Struct Sci Cryst Eng Mater

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“…The Â D values for Ir, S1 and S2 in Ir 2 S 3 were estimated to be 259, 576 and 546 K, and those for Rh, S1 and S2 in Rh 2 S 3 were estimated to be 337, 533 and 530 K, respectively. As reported in some MX 2 -type compounds (Tokuda et al, 2019;Yoshiasa et al, 2021), the Debye temperature for the site with the highest value in the crystal should correspond to the bulk Debye temperature of the compound. The thermal vibration of the S1 site is responsible for the bulk Debye temperature of Ir 2 S 3 and Rh 2 S 3 .…”

Section: Thermal Vibration Characteristics and Debye Temperatures For...mentioning

confidence: 57%

“…The Debye temperature (Â D ) corresponding to the atom at each crystallographically equivalent site could be estimated using the dynamic part of the Debye-Waller factor based on the Debye approximation (Willis & Pryor, 1975;Wood et al, 2002;Christensen et al, 2006;Nakatsuka et al, 2015;Yoshiasa et al, , 2021. The Debye temperature could be derived from the following equation (Willis & Pryor, 1975):…”

Section: Methodsmentioning

confidence: 99%

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Single-crystal structure refinements and Debye temperatures of Ir₂S₃ kashinite and Rh₂S₃ bowieite

et al. 2022

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Single crystals of Ir2S3 (diiridium trisulfide) and Rh2S3 (dirhodium trisulfide) were grown in evacuated silica-glass tubes using a chemical transport method and their crystal structures were determined by single-crystal X-ray diffraction analysis. These compounds have a unique sesquisulfide structure in which pairs of face-sharing octahedra are linked into a three-dimensional structure by further edge- and vertex-sharing. Ir2S3 and Rh2S3 had similar unit-cell parameters and bond distances. The atomic displacement parameter (MSD: mean-square displacement) of each atom in Ir2S3 was considerably smaller than that in Rh2S3. The Debye temperatures (ΘD) estimated from the observed MSDs for the Ir, S1 and S2 sites in Ir2S3 were 259, 576 and 546 K, respectively, and those for Rh, S1 and S2 in Rh2S3 were 337, 533 and 530 K, respectively. The bulk Debye temperature for Ir2S3 kashinite (576 K) was found to rank among the higher values reported for many known sulfides. The bulk Debye temperature for Rh2S3 bowieite (533 K) was lower than that for Ir2S3 kashinite, which crystallizes in the early sequences of mineral crystallization differentiation from the primitive magma in the Earth's mantle.

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Crystal structures of rhodium-containing erlichmanite–laurite solid solutions (Os_1–x–yRu_xRh_yS₂: x = 0.09–0.60, y = 0.07–0.10) with unique compositional dependence

Kitahara

Yoshiasa

Ishimaru

et al. 2022

MinMag

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Rh-rich and Ir-poor erlichmanite-laurite OsS2-RuS2 solid solutions have been discovered at placers in Haraigawa, Misato-machi, Kumamoto, Japan. Microprobe analysis was performed to identify solid solutions containing few sub-components other than Rh. Approximately 10 at% Rh was found to be present in the solid solutions. Structural refinement was performed using four natural samples: Os0.32Ru0.61Rh0.07S2, Os0.49Ru0.43Rh0.08S2, Os0.58Ru0.33Rh0.08S2 and Os0.81Ru0.09Rh0.10S2. The unit-cell parameters for the solid solutions containing Rh from Haraigawa varied from 5.61826(6) to 5.63142(8) Å. The (Os, Ru, Rh)-S distances in the Os1-x-yRuxRhyS2 system were almost constant with a small variation of 0.001 Å. Conversely, the S-S distances varied significantly, with variations approaching 0.1 Å. Rh substitution of Os rather than Ru showed a larger impact on the crystal structure. The atomic displacement ellipsoid of both cations and anions was almost spherical, and no elongation along the M-S and S-S bond directions was observed. The bulk Debye temperatures were estimated from the Debye-Waller factor for the sulfide site. The bulk Debye temperatures of pure OsS2 and RuS2 were 688 K and 661 K, respectively, which suggests that the melting point of erlichmanite is

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Crystal synthesis and Debye temperature determination of PdSb2: Usefulness of single crystal precise structure analysis

Cited by 5 publications

References 16 publications

Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au_1–xAg_xTe₂ group minerals

Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au_1–xAg_xTe₂ group minerals

Single-crystal structure refinements and Debye temperatures of Ir₂S₃ kashinite and Rh₂S₃ bowieite

Crystal structures of rhodium-containing erlichmanite–laurite solid solutions (Os_1–x–yRu_xRh_yS₂: x = 0.09–0.60, y = 0.07–0.10) with unique compositional dependence

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Crystal synthesis and Debye temperature determination of PdSb2: Usefulness of single crystal precise structure analysis

Cited by 5 publications

References 16 publications

Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au1–x Ag x Te2 group minerals

Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au1–x Ag x Te2 group minerals

Single-crystal structure refinements and Debye temperatures of Ir2S3 kashinite and Rh2S3 bowieite

Crystal structures of rhodium-containing erlichmanite–laurite solid solutions (Os1–x–yRuxRhyS2: x = 0.09–0.60, y = 0.07–0.10) with unique compositional dependence

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Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au_1–xAg_xTe₂ group minerals

Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au_1–xAg_xTe₂ group minerals

Single-crystal structure refinements and Debye temperatures of Ir₂S₃ kashinite and Rh₂S₃ bowieite

Crystal structures of rhodium-containing erlichmanite–laurite solid solutions (Os_1–x–yRu_xRh_yS₂: x = 0.09–0.60, y = 0.07–0.10) with unique compositional dependence