Quasi-layered Crystal Structure Coupled with Point Defects Leading to Ultralow Lattice Thermal Conductivity in n-Type Cu2.83Bi10Se16

Polycrystalline p-type Sb1.5Bi0.5Te3 (SBT) and n-type Bi2Te2.7Se0.3 (BTS) compounds possessing layered crystal structure show anisotropic electronic and thermal transport properties.

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Silver vacancy concentration engineering leading to the ultralow lattice thermal conductivity and improved thermoelectric performance of Ag1-xInTe2

Scientific Reports ◽

10.1038/s41598-019-55458-3 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

Yaqiong Zhong ◽

Yong Luo ◽

Xie Li ◽

Jiaolin Cui

Keyword(s):

Crystal Structure ◽

Thermal Conductivity ◽

Electrical Conductivity ◽

Point Defects ◽

Lattice Thermal Conductivity ◽

Vacancy Concentration ◽

Antisite Defect ◽

Thermoelectric Performance ◽

Callaway Model

AbstractAgInTe2 compound has not received enough recognition in thermoelectrics, possibly due to the fact that the presence of Te vacancy (VTe) and antisite defect of In at Ag site (InAg) degrades its electrical conductivity. In this work, we prepared the Ag1-xInTe2 compounds with substoichiometric amounts of Ag and observed an ultralow lattice thermal conductivity (κL = 0.1 Wm−1K−1) for the sample at x = 0.15 and 814 K. This leads to more than 2-fold enhancement in the ZT value (ZT = 0.62) compared to the pristine AgInTe2. In addition, we have traced the origin of the untralow κL using the Callaway model. The results attained in this work suggest that the engineering of the silver vacancy (VAg) concentration is still an effective way to manipulate the thermoelectric performance of AgInTe2, realized by the increased point defects and modified crystal structure distortion as the VAg concentration increases.

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The layered crystal structure of bis(theophyllinium) hexachloridostannate (IV), C14H18N8O8SnCl6

Zeitschrift für Kristallographie - New Crystal Structures ◽

10.1515/ncrs-2021-0185 ◽

2021 ◽

Vol 0 (0) ◽

Author(s):

Guido J. Reiss ◽

Maik Wyshusek

Keyword(s):

Crystal Structure ◽

Layered Crystal ◽

Layered Crystal Structure

Abstract C14H18N8O8SnCl6, monoclinic, P21/n (no. 14), a = 8.1810(2) Å, b = 12.6195(3) Å, c = 11.3811(2) Å, β = 90.258(2)°, Z = 2, V = 1174.97(5) Å3, R gt(F) = 0.0266, wR ref = 0.0620, T = 290 K.

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Crystal structure of oxybutynin hydrochloride hemihydrate, C22H32NO3Cl(H2O)0.5

Powder Diffraction ◽

10.1017/s0885715618000842 ◽

2019 ◽

Vol 34 (1) ◽

pp. 50-58

Author(s):

James A. Kaduk ◽

Nicholas C. Boaz ◽

Amy M. Gindhart ◽

Thomas N. Blanton

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Powder Diffraction ◽

Density Functional ◽

Hydroxyl Group ◽

Layered Crystal ◽

Powder Diffraction File ◽

X Ray ◽

Layered Crystal Structure ◽

Oxybutynin Hydrochloride

The crystal structure of oxybutynin hydrochloride hemihydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Oxybutynin hydrochloride hemihydrate crystallizes in space group I2/a (#15) with a = 14.57266(8), b = 8.18550(6), c = 37.16842(26) Å, β = 91.8708(4)°, V = 4421.25(7) Å3, and Z = 8. The compound exhibits X-ray-induced photoreduction of the triple bond. Prominent in the layered crystal structure is the N–H⋅⋅⋅Cl hydrogen bond between the cation and anion, as well as O–H⋅⋅⋅Cl hydrogen bonds from the water molecule and hydroxyl group of the oxybutynin cation. C–H⋅⋅⋅Cl hydrogen bonds also contribute to the crystal energy, and help determine the conformation of the cation. The powder pattern is included in the Powder Diffraction File™ as entry 00-068-1305.

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Synthesis, crystal and electronic structure of BaLi2Cd2Ge2

Zeitschrift für Naturforschung B ◽

10.1515/znb-2021-0114 ◽

2021 ◽

Vol 0 (0) ◽

Author(s):

Sviatoslav Baranets ◽

Alexander Ovchinnikov ◽

Svilen Bobev

Keyword(s):

Crystal Structure ◽

Electronic Structure ◽

Fermi Level ◽

Structure Type ◽

Layered Crystal ◽

Electronic Density ◽

Electronic Band ◽

Cell Parameters ◽

Layered Crystal Structure ◽

Electronic Band Gap

Abstract A new quaternary germanide has been synthesized and structurally characterized. BaLi2Cd2Ge2 adopts the rhombohedral CaCu4P2 structure type (Pearson code hR7; space group R 3 ‾ m $R‾{3}m$ , Z = 3) with unit cell parameters a = 4.5929(6) and c = 26.119(5) Å. Structure refinements from single-crystal X-ray diffraction data demonstrate that the layered crystal structure can be regarded as an ordered quaternary variant of the ternary archetype; structural parallels to layered pnictides and binary germanides can also be drawn. The layered crystal structure is characterized by the absence of direct Ge–Ge and Cd–Cd homoatomic bonds, which suggests that BaLi2Cd2Ge2 should be classified as a Zintl phase, according to the formulation (Ba2+)(Li+)2(Cd2+)2(Ge4−)2. Electronic structure calculations show that the Fermi level crosses a distinct peak in the DOS, although the presence of an electronic band gap or a dip in the electronic density of states at the Fermi level is expected based on the electron partitioning.

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A two-dimensional ion-pump of a vanadium pentoxide nanofluidic membrane

Journal of Materials Chemistry A ◽

10.1039/c8ta11233a ◽

2019 ◽

Vol 7 (17) ◽

pp. 10552-10560 ◽

Cited By ~ 5

Author(s):

Raj Kumar Gogoi ◽

Arindom Bikash Neog ◽

Tukhar Jyoti Konch ◽

Neelam Sarmah ◽

Kalyan Raidongia

Keyword(s):

Crystal Structure ◽

Vanadium Pentoxide ◽

Concentration Gradient ◽

Layered Crystal ◽

Ion Pump ◽

Two Dimensional ◽

Reactive Surface ◽

Layered Crystal Structure

The reactive surface and layered crystal structure of vanadium pentoxide (V2O5) are exploited here to prepare a two-dimensional (2D) ion pump that transports ions against their concentration gradient.

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