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Interstitial Zn Atoms Do the Trick in Thermoelectric Zinc Antimonide, Zn<sub>4</sub>Sb<sub>3</sub>: A Combined Maximum Entropy Method X‐ray Electron Density and Ab Initio Electronic Structure Study
A Promising Thermoelectric Material: Zn<sub>4</sub>Sb<sub>3</sub> or Zn<sub>6</sub><sub>-</sub><sub>δ</sub>Sb<sub>5</sub>. Its Composition, Structure, Stability, and Polymorphs. Structure and Stability of Zn<sub>1</sub><sub>-</sub><sub>δ</sub>Sb
<i>Ab initio</i>
molecular dynamics for liquid metals
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no DOI — not checkedja044980pb00001/ja044980pb00001_1
no DOI — not checkedja044980pb00003/ja044980pb00003_1
no DOI — not checkedja044980pb00003/ja044980pb00003_2
no DOI — not checkedja044980pb00003/ja044980pb00003_3
no DOI — not checkedCRC Handbook of Thermoelectrics
no DOI — not checkedChemistry, Physics, and Materials Science of Thermoelectric Materials
no DOI — not checkedSlack G. A. In ref 7, p 407.
no DOI — not checkedThe crystal structure of α-Zn4Sb3was determined at 150 K using a Stoe IPDS single-crystal X-ray diffractometer (rotating anode Mo Kα). Data collection and integration were carried out using the supplied Stoe software. Structure solution and refinement were done using JANA2000 according to the strategy described in the Supporting Information. The obtained unique 26 Zn and 20 Sb positions are fully occupied (within a few esd's). Due to a number of large correlations between anisotropic thermal displacement parameters of different Sb atoms (remind the high (rhombohedral) symmetry of the rigid Sb atom substructure) we chose to carry out the final refinement with only isotropic thermal displacement parameters for all Sb atoms. α-Zn4Sb3(Zn13Sb10): triclinic,C1̄,a= 32.536 (5) Å,b= 12.237(2) Å,c= 10.852(2) Å, β = 98.77(3)°,V= 4270(1.5) Å3, Z = 8, T = 150 K, ρcalc= 6.43 g/cm3, μ = 13.35 mm-1, R1 refined againstF= 0.044, wR2 = 0.052.
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