Symmetry-Based Crystal Structure Enumeration in Two Dimensions

2020 ◽  
Vol 124 (16) ◽  
pp. 3276-3285
Author(s):  
Evan Pretti ◽  
Vincent K. Shen ◽  
Jeetain Mittal ◽  
Nathan A. Mahynski
Keyword(s):  
Crystal Structure ◽  
Two Dimensions ◽  
Structure Enumeration

scholarly journals Solving the disordered structure of β-Cu2−xSe using the three-dimensional difference pair distribution function

2019 ◽  
Vol 75 (3) ◽  
pp. 465-473 ◽  
Author(s):  
Nikolaj Roth ◽  
Bo B. Iversen
Keyword(s):  
Crystal Structure ◽  
Distribution Function ◽  
Periodic Structure ◽  
Pair Distribution Function ◽  
High Performance ◽  
Three Dimensional ◽  
Two Dimensions ◽  
Temperature Phase ◽  
Structure Property ◽  
High Performing

High-performing thermoelectric materials such as Zn4Sb3and clathrates have atomic disorder as the root to their favorable properties. This makes it extremely difficult to understand and model their properties at a quantitative level, and thus effective structure–property relations are challenging to obtain. Cu2−xSe is an intensely studied, cheap and non-toxic high performance thermoelectric, which exhibits highly peculiar transport properties, especially near the β-to-α phase transition around 400 K, which must be related to the detailed nature of the crystal structure. Attempts to solve the crystal structure of the low-temperature phase, β-Cu2−xSe, have been unsuccessful since 1936. So far, all studies have assumed that β-Cu2−xSe has a three-dimensional periodic structure, but here we show that the structure is ordered only in two dimensions while it is disordered in the third dimension. Using the three-dimensional difference pair distribution function (3D-ΔPDF) analysis method for diffuse single-crystal X-ray scattering, the structure of the ordered layer is solved and it is shown that there are two modes of stacking disorder present which give rise to an average structure with higher symmetry. The present approach allows for a direct solution of structures with disorder in some dimensions and order in others, and can be thought of as a generalization of the crystallographic Patterson method. The local and extended structure of a solid determines its properties and Cu2−xSe represents an example of a high-performing thermoelectric material where the local atomic structure differs significantly from the average periodic structure observed from Bragg crystallography.

scholarly journals Crystal structure of bis[μ-N-(η2-prop-2-en-1-yl)piperidine-1-carbothioamide-κ2 S:S]bis[(thiocyanato-κN)copper(I)]

2020 ◽  
Vol 76 (11) ◽  
pp. 1712-1715
Author(s):  
Takeshi Tanaka ◽  
Yukiyasu Kashiwagi ◽  
Masami Nakagawa
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Nitrogen Atom ◽  
Hydrogen Bonds ◽  
Sulfur Atom ◽  
Two Dimensions ◽  
Crystalline Compound ◽  
Dimeric Molecule ◽  
Tetrahedral Geometry ◽  
Distorted Tetrahedral Geometry

The title crystalline compound, [Cu2(NCS)2(C9H16N2)2], was obtained from the reaction of copper(I) thiocyanate (CuSCN) with (N-prop-2-en-1-yl)piperidine-1-carbothioamide as a chelating and bridging thiourea ligand in chlorobenzene. The Cu2S2 core of the dimeric molecule is situated on a crystallographic inversion centre. The copper atom is coordinated by a thiocyanate nitrogen atom, each sulfur atom of the two thiourea ligands, and the C=C double bond of the ligand in a distorted tetrahedral geometry. The dimers are linked by N—H...S hydrogen bonds, forming a network extending in two dimensions parallel to (100).

The tangled web of agency

2018 ◽  
Vol 41 ◽  
Author(s):  
Alain Pe-Curto ◽  
Julien A. Deonna ◽  
David Sander
Keyword(s):  
Two Dimensions ◽  
Bad Company

AbstractWe characterize Doris's anti-reflectivist, collaborativist, valuational theory along two dimensions. The first dimension is socialentanglement, according to which cognition, agency, and selves are socially embedded. The second dimension isdisentanglement, the valuational element of the theory that licenses the anchoring of agency and responsibility in distinct actors. We then present an issue for the account: theproblem of bad company.

Crystal Structure Determination of Glycerol-Containing Lipids from Electron Diffraction Data. Use of Analog Compounds Based upon Configurational Isomers of Cyclopentane-1, 2, 3-TRIOL

1977 ◽  
Vol 35 ◽  
pp. 24-25
Author(s):  
Douglas L. Dorset ◽  
Anthony J. Hancock
Keyword(s):  
Crystal Structure ◽  
Electron Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Surface ◽  
Coherent Scattering ◽  
Crystal Structure Determination ◽  
Electron Diffraction Data ◽  
Polar Group ◽  
Axis Orientation

Lipids containing long polymethylene chains were among the first compounds subjected to electron diffraction structure analysis. It was only recently realized, however, that various distortions of thin lipid microcrystal plates, e.g. bends, polar group and methyl end plane disorders, etc. (1-3), restrict coherent scattering to the methylene subcell alone, particularly if undistorted molecular layers have well-defined end planes. Thus, ab initio crystal structure determination on a given single uncharacterized natural lipid using electron diffraction data can only hope to identify the subcell packing and the chain axis orientation with respect to the crystal surface. In lipids based on glycerol, for example, conformations of long chains and polar groups about the C-C bonds of this moiety still would remain unknown.One possible means of surmounting this difficulty is to investigate structural analogs of the material of interest in conjunction with the natural compound itself. Suitable analogs to the glycerol lipids are compounds based on the three configurational isomers of cyclopentane-1,2,3-triol shown in Fig. 1, in which three rotameric forms of the natural glycerol derivatives are fixed by the ring structure (4-7).

Spherulitic crystal growth in the prodissoconch larval of Crassostrea virginica

1983 ◽  
Vol 41 ◽  
pp. 518-519
Author(s):  
George G. Cocks ◽  
Louis Leibovitz ◽  
DoSuk D. Lee
Keyword(s):  
Crystal Structure ◽  
Crassostrea Virginica ◽  
Crystal Orientation ◽  
Developmental Changes ◽  
Gastrula Stage ◽  
Orthorhombic Crystal ◽  
Orthorhombic Crystal Structure ◽  
Stages Of Growth ◽  
Early Stages ◽  
Initial Deposition

Our understanding of the structure and the formation of inorganic minerals in the bivalve shells has been considerably advanced by the use of electron microscope. However, very little is known about the ultrastructure of valves in the larval stage of the oysters. The present study examines the developmental changes which occur between the time of conception to the early stages of Dissoconch in the Crassostrea virginica(Gmelin), focusing on the initial deposition of inorganic crystals by the oysters.The spawning was induced by elevating the temperature of the seawater where the adult oysters were conditioned. The eggs and sperm were collected separately, then immediately mixed for the fertilizations to occur. Fertilized animals were kept in the incubator where various stages of development were stopped and observed. The detailed analysis of the early stages of growth showed that CaCO3 crystals(aragonite), with orthorhombic crystal structure, are deposited as early as gastrula stage(Figuresla-b). The next stage in development, the prodissoconch, revealed that the crystal orientation is in the form of spherulites.

Transmission Electron Microscopy studies of the vacancy ordering in YSI2-X thin films

1991 ◽  
Vol 49 ◽  
pp. 562-563
Author(s):  
F.-R. Chen ◽  
T. L. Lee ◽  
L. J. Chen
Keyword(s):  
Crystal Structure ◽  
Electron Microscopy ◽  
Thin Films ◽  
Diffraction Pattern ◽  
Annealing Temperature ◽  
Lattice Mismatch ◽  
Si Substrate ◽  
Metal Thin Films ◽  
Transmission Electron ◽  
Vacancy Ordering

YSi2-x thin films were grown by depositing the yttrium metal thin films on (111)Si substrate followed by a rapid thermal annealing (RTA) at 450 to 1100°C. The x value of the YSi2-x films ranges from 0 to 0.3. The (0001) plane of the YSi2-x films have an ideal zero lattice mismatch relative to (111)Si surface lattice. The YSi2 has the hexagonal AlB2 crystal structure. The orientation relationship with Si was determined from the diffraction pattern shown in figure 1(a) to be and . The diffraction pattern in figure 1(a) was taken from a specimen annealed at 500°C for 15 second. As the annealing temperature was increased to 600°C, superlattice diffraction spots appear at position as seen in figure 1(b) which may be due to vacancy ordering in the YSi2-x films. The ordered vacancies in YSi2-x form a mesh in Si plane suggested by a LEED experiment.

Crystal Structure Analysis of Cu-Zr Alloys by Convergent Beam Diffraction

1981 ◽  
Vol 39 ◽  
pp. 354-355
Author(s):  
A. F. Marshall ◽  
J. W. Steeds ◽  
D. Bouchet ◽  
S. L. Shinde ◽  
R. G. Walmsley
Keyword(s):  
Crystal Structure ◽  
Point Group ◽  
Intermetallic Phase ◽  
Three Dimensional ◽  
Crystal Structure Analysis ◽  
Ion Milling ◽  
Composition And Structure ◽  
Unit Cells ◽  
Sputter Deposited ◽  
Convergent Beam

Convergent beam electron diffraction is a powerful technique for determining the crystal structure of a material in TEM. In this paper we have applied it to the study of the intermetallic phases in the Cu-rich end of the Cu-Zr system. These phases are highly ordered. Their composition and structure has been previously studied by microprobe and x-ray diffraction with sometimes conflicting results.The crystalline phases were obtained by annealing amorphous sputter-deposited Cu-Zr. Specimens were thinned for TEM by ion milling and observed in a Philips EM 400. Due to the large unit cells involved, a small convergence angle of diffraction was used; however, the three-dimensional lattice and symmetry information of convergent beam microdiffraction patterns is still present. The results are as follows:1) 21 at% Zr in Cu: annealed at 500°C for 5 hours. An intermetallic phase, Cu3.6Zr (21.7% Zr), space group P6/m has been proposed near this composition (2). The major phase of our annealed material was hexagonal with a point group determined as 6/m.

High resolution STEM imaging study on high Tc superconductor YBa2CuaO7-x

1988 ◽  
Vol 46 ◽  
pp. 882-883
Author(s):  
H.-J. Ou ◽  
J. M. Cowley
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Grain Boundary ◽  
Strong Field ◽  
Imaging Study ◽  
Structure Defects ◽  
High Tc ◽  
High Tc Superconductor ◽  
Diffraction Patterns ◽  
Lattice Planes

Using the dedicate VG-HB5 STEM microscope, the crystal structure of high Tc superconductor of YBa2Cu3O7-x has been studied via high resolution STEM (HRSTEM) imaging and nanobeam (∽3A) diffraction patterns. Figure 1(a) and 2(a) illustrate the HRSTEM image taken at 10' times magnification along [001] direction and [100] direction, respectively. In figure 1(a), a grain boundary with strong field contrast is seen between two crystal regions A and B. The grain boundary appears to be parallel to a (110) plane, although it is not possible to determine [100] and [001] axes as it is in other regions which contain twin planes [3]. Following the horizontal lattice lines, from left to right across the grain boundary, a lattice bending of ∽4° is noticed. Three extra lattice planes, indicated by arrows, were found to terminate at the grain boundary and form dislocations. It is believed that due to different chemical composition, such structure defects occur during crystal growth. No bending is observed along the vertical lattice lines.

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