New solutions to the problems of chain orientation and chain continuity in structure analysis of fibrous polymers. A reconsideration of the structure of polyisobutene

2007 ◽  
Vol 40 (1) ◽  
pp. 10-15 ◽  
Author(s):  
Attilio Immirzi ◽  
Davide Alfano ◽  
Consiglia Tedesco
Keyword(s):  
New York ◽  
Degrees Of Freedom ◽  
Structure Refinement ◽  
General Interest ◽  
Structural Refinement ◽  
X Ray Diffraction ◽  
Chain Orientation ◽  
Crystalline Polymers ◽  
Internal Coordinates ◽  
Fibrous Polymers

Two points of general interest in structural refinement of polymers based on internal coordinates are discussed: the chain orientation and the chain continuity. Using a proprietary computer program, based on revised approaches to these questions, the structure of polyisobutene has been reconsidered, using new X-ray diffraction measurements (Fuji image plate) and performing a structure refinement based on internal coordinates. Three refinement schemes, with a decreasing number of degrees of freedom, have been considered, with the conclusion that the distortion from the 83regular helix, claimed by Tadokoro [(1979).Structure of Crystalline Polymers, p. 136. New York: Wiley-Interscience], is confirmed, though lower than supposed. The new procedures implemented for chain orientation and chain continuity work excellently.

TRY, a new computer program for crystal structure analysis from diffraction data based on internal coordinates and on a molecular modelling procedure free of redundant coordinates

2007 ◽  
Vol 40 (6) ◽  
pp. 1044-1049 ◽  
Author(s):  
Attilio Immirzi
Keyword(s):  
Computer Program ◽  
Diffraction Data ◽  
Degrees Of Freedom ◽  
Analytical Procedure ◽  
Crystal Structure Analysis ◽  
Symbolic Language ◽  
Structural Refinement ◽  
Internal Coordinates ◽  
Singular Matrices ◽  
Fibrous Polymers

A procedure is described which allows structure modelling using a number of internal coordinates that does not exceed the number of degrees of freedom of the problem. The modelling then becomes a strictly analytical procedure and structural refinement from diffraction data can be carried out avoiding the use of singular matrices. A practical `symbolic language' with a simple syntax allows easy molecular building even in intricate cases. Based on this procedure, a new computer program for the study of crystal structures (TRY), particularly suited for fibrous polymers, has been created. The program is available at http://www.theochem.unisa.it/try.html.

Crystal structure refinement of MnTe2, MnSe2, and MnS2: cation-anion and anion–anion bonding distances in pyrite-type structures

2019 ◽  
Vol 234 (6) ◽  
pp. 371-377 ◽  
Author(s):  
Makoto Tokuda ◽  
Akira Yoshiasa ◽  
Tsutomu Mashimo ◽  
Hiroshi Arima ◽  
Hidetomo Hongu ◽  
...  
Keyword(s):  
Single Crystal ◽  
Spin State ◽  
Structure Refinement ◽  
Mean Square Displacement ◽  
Structural Refinement ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Differences ◽  
The Mean ◽  
The Stability

Abstract The stability of hauerite (MnS2) as compared to that of pyrite (FeS2) can be explained by the long Mn–S distance and departure from the typical pyrite-type structures. The structural differences of MnX2 compounds (X=S, Se, and Te) are the result of spin configurations that are different than those of other MX2 compounds; however, the arrangement of d-electrons and the size of the ions in MnX2 compounds do not clearly explain why Mn2+ in MnX2 does not exist as a low spin state. To investigate the structural differences of MnX2 compounds, we synthesized single-crystal MnTe2 and MnSe2 and performed single-crsytal X-ray diffraction experiments. The single-crystal X-ray diffraction experiments were conducted on MnTe2 [a=6.9513(1) Å, u-parameter=0.38554(2), space group Pa3̅, Z=4], MnSe2 [a=6.4275(2) Å, u-parameter=0.39358(2)], MnS2 [hauerite; a=6.1013(1) Å, u-parameter=0.40105(4), obtained from Osorezan, Aomori, Japan], and FeS2 [pyrite; a=5.4190(1) Å, u-parameter 0.38484(5), obtained from Kawarakoba, Nagasaki, Japan]. The X-ray intensity datasets of these compounds do not show any evidence of symmetry reduction. In MnS2, the S–S distance is 2.0915(8) Å, which is significantly shorter than that of FeS2 (2.1618(9) Å), and the mean square displacement of S (U11=0.00915(9) Å2) is smaller than that of Mn (U11=0.01137(9) Å2). The thermal vibration characteristics of MnX2 compounds are significantly different than those of FeS2. Based on structural refinement data, we discuss the low spin state of MnX2 compounds and the structural stability of pyrite-type structures.

scholarly journals Effect of Cd and SPD on structure, physical, mechanical, and operational properties of alloy of Cu-Cr-Zr

2020 ◽  
Vol 59 (1) ◽  
pp. 506-513
Author(s):  
Denis A. Aksenov ◽  
Georgiy I. Raab ◽  
Rashid N. Asfandiyarov ◽  
Vladimir I. Semenov ◽  
Lev Sh. Shuster
Keyword(s):  
Wear Resistance ◽  
Structure Refinement ◽  
Alloy System ◽  
Environmental Safety ◽  
Structural Refinement ◽  
Industrial Systems ◽  
Ultrafine Grained ◽  
Positive Effect ◽  
Complete Processing ◽  
Zr Alloy

AbstractAn increase in the service life of electrical products from copper and its alloys is directly related to an increase in the wear resistance of materials. Structural refinement and alloying with cadmium are known to have a positive effect on the strength characteristics and wear resistance of copper, which makes it possible, with a Cd content of 1% by weight, to increase the wear resistance of copper several times, but cadmium is considered an environmentally unsafe element. In this regard, the paper presents the results of studies of a widely used Cu-Cr-Zr alloy system in the ultrafine-grained (UFG) state, micro-alloyed with cadmium (0.2%, weight), in order to improve physical, mechanical, and operational properties, as well as environmental safety. Severe plastic deformation, providing structure refinement to ~150 nm, and microalloying with cadmium of a Cu-Cr-Zr system alloy, after a complete processing cycle, provides a tensile strength of 570±10 MPa and 67% electrical conductivity. At the same time, the abrasion resistance increases by 12 and 35% relative to the industrial systems Cu-Cd and Cu-Cr-Zr, respectively. The obtained characteristics are very promising for improving the operational properties of continuous welding tips, collector plates, and contact wires operating under conditions of intense wear.

scholarly journals Pressure-induced Jahn-Teller Switch in the Homoleptic Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Orbital Reordering by Unconventional Degrees of Freedom

2021 ◽  
Author(s):  
Rebecca Scatena ◽  
Michał Andrzejewski ◽  
Roger D Johnson ◽  
Piero Macchi
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Coordination Polymer ◽  
Degrees Of Freedom ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hybrid Perovskite ◽  
Jahn Teller

Through in-situ, high-pressure x-ray diffraction experiments we have shown that the homoleptic perovskite-like coordination polymer [(CH3)2NH2]Cu(HCOO)3 undergoes a pressure-induced orbital reordering phase transition above 5.20 GPa. This transition is distinct...

scholarly journals Emergent long-range magnetic order in ultrathin (111)-oriented LaNiO3 films

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
Margaret M. Kane ◽  
Arturas Vailionis ◽  
Lauren J. Riddiford ◽  
Apurva Mehta ◽  
Alpha T. N’Diaye ◽  
...  
Keyword(s):  
Long Range ◽  
Degrees Of Freedom ◽  
Magnetic Order ◽  
Magnetic Ordering ◽  
Anomalous Hall Effect ◽  
X Ray Diffraction ◽  
X Ray ◽  
Range Magnetic Order ◽  
Film Substrate ◽  
Long Range Magnetic Order

AbstractThe emergence of ferromagnetism in materials where the bulk phase does not show any magnetic order demonstrates that atomically precise films can stabilize distinct ground states and expands the phase space for the discovery of materials. Here, the emergence of long-range magnetic order is reported in ultrathin (111) LaNiO3 (LNO) films, where bulk LNO is paramagnetic, and the origins of this phase are explained. Transport and structural studies of LNO(111) films indicate that NiO6 octahedral distortions stabilize a magnetic insulating phase at the film/substrate interface and result in a thickness-dependent metal–insulator transition at t = 8 unit cells. Away from this interface, distortions relax and bulk-like conduction is regained. Synchrotron x-ray diffraction and dynamical x-ray diffraction simulations confirm a corresponding out-of-plane unit-cell expansion at the interface of all films. X-ray absorption spectroscopy reveals that distortion stabilizes an increased concentration of Ni2+ ions. Evidence of long-range magnetic order is found in anomalous Hall effect and magnetoresistance measurements, likely due to ferromagnetic superexchange interactions among Ni2+–Ni3+ ions. Together, these results indicate that long-range magnetic ordering and metallicity in LNO(111) films emerges from a balance among the spin, charge, lattice, and orbital degrees of freedom.

The crystal chemistry of the uranyl carbonate mineral grimselite, (K, Na)3Na[(UO2)(CO3)3](H2O), from Jáchymov, Czech Republic

2012 ◽  
Vol 76 (3) ◽  
pp. 443-453 ◽  
Author(s):  
J. Plášil ◽  
K. Fejfarová ◽  
R. Skála ◽  
R. Škoda ◽  
N. Meisser ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Czech Republic ◽  
Structure Refinement ◽  
Unit Cell ◽  
Carbonate Mineral ◽  
X Ray Diffraction ◽  
The Czech Republic ◽  
Cell Parameters ◽  
Uranyl Carbonate ◽  
Diffraction Peaks

AbstractTwo crystals of the uranyl carbonate mineral grimselite, ideally K3Na[(UO2)(CO3)3](H2O), from Jáchymov in the Czech Republic were studied by single-crystal X-ray diffraction and electron-probe microanalysis. One crystal has considerably more Na than the ideal chemical composition due to substitution of Na into KO8 polyhedra; the composition of the other crystal is nearer to ideal, and similar to synthetic grimselite. The presence of Na atoms in KO8 polyhedra, which are located in channels in the crystal structure, reduces their volume, and as a result the unit-cell volume also decreases. Structure refinement shows that the formula for the sample with the anomalously high Na content is (K2.43Na0.57)Σ3.00Na[(UO2)(CO3)3](H2O). The unit-cell parameters, refined in space group P2c, are a = 9.2507(1), c = 8.1788(1) Å, V = 606.14(3) Å3 and Z = 2. The crystal structure was refined to R1 = 0.0082 and wR1 = 0.0185 with a GOF = 1.33, based on 626 observed diffraction peaks [Iobs>3σ(I)].

Structure refinement of (Al, Zn)49Mg32-type phases by single-crystal X-ray diffraction

2000 ◽  
Vol 294-296 ◽  
pp. 327-330 ◽  
Author(s):  
W. Sun ◽  
F.J. Lincoln ◽  
K. Sugiyama ◽  
K. Hiraga
Keyword(s):  
Single Crystal ◽  
Structure Refinement ◽  
X Ray Diffraction ◽  
X Ray

Structural refinement of nano BaTiO3powder using X-ray diffraction data

2004 ◽  
Vol 39 (13) ◽  
pp. 4363-4366 ◽  
Author(s):  
Yong-Il Kim ◽  
Seung-Hoon Nahm ◽  
Maeng-Joon Jung
Keyword(s):  
Diffraction Data ◽  
Structural Refinement ◽  
X Ray Diffraction ◽  
X Ray

Rare-earth crystal chemistry of thalénite-(Y) from different environments

2018 ◽  
Vol 82 (2) ◽  
pp. 313-327
Author(s):  
Markus B. Raschke ◽  
Evan J. D. Anderson ◽  
Jason Van Fosson ◽  
Julien M. Allaz ◽  
Joseph R. Smyth ◽  
...  
Keyword(s):  
Rare Earth ◽  
Rare Earth Element ◽  
Earth Element ◽  
Spatial Scales ◽  
Structure Refinement ◽  
X Ray Diffraction ◽  
Heavy Rare Earth ◽  
Heavy Rare Earth Element ◽  
X Ray ◽  
Golden Horn

ABSTRACTThalénite-(Y), ideally Y3Si3O10F, is a heavy-rare-earth-rich silicate phase occurring in granite pegmatites that may help to illustrate rare-earth element (REE) chemistry and behaviour in natural systems. The crystal structure and mineral chemistry of thalénite-(Y) were analysed by electron microprobe analysis, X-ray diffraction and micro-Raman spectroscopy from a new locality in the peralkaline granite of the Golden Horn batholith, Okanogan County, Washington State, USA, in comparison with new analyses from the White Cloud pegmatite in the Pikes Peak batholith, Colorado, USA. The Golden Horn thalénite-(Y) occurs as late-stage sub-millimetre euhedral bladed transparent crystals in small miarolitic cavities in an arfvedsonite-bearing biotite granite. It exhibits growth zoning with distinct heavy-rare-earth element (HREE) vs. light-rare-earth element (LREE) enriched zones. The White Cloud thalénite-(Y) occurs in two distinct anhedral and botryoidal crystal habits of mostly homogenous composition. In addition, minor secondary thalénite-(Y) is recognized by its distinct Yb-rich composition (up to 0.8 atoms per formula unit (apfu) Yb). Single-crystal X-ray diffraction analysis and structure refinement reveals Y-site ordering with preferential HREE occupation of Y2 vs. Y1 and Y3 REE sites. Chondrite normalization shows continuous enrichment of HREE in White Cloud thalénite-(Y), in contrast to Golden Horn thalénite-(Y) with a slight depletion of the heaviest REE (Tm, Yb and Lu). The results suggest a hydrothermal origin of the Golden Horn miarolitic thalénite-(Y), compared to a combination of both primary magmatic followed by hydrothermal processes responsible for the multiple generations over a range of spatial scales in White Cloud thalénite-(Y).

Arrheniusite-(Ce), CaMg[(Ce7Y3)Ca5](SiO4)3(Si3B3O18)(AsO4)(BO3)F11, a New Member of the Vicanite Group, from the Östanmossa Mine, Norberg, Sweden

2021 ◽  
Author(s):  
Dan Holtstam ◽  
Luca Bindi ◽  
Paola Bonazzi ◽  
Hans-Jürgen Förster ◽  
Ulf B. Andersson
Keyword(s):  
Structure Refinement ◽  
New Mineral ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Calculated Density ◽  
Epma Data ◽  
X Ray ◽  
Cell Parameters ◽  
Greenish Yellow ◽  
The Ideal

ABSTRACT Arrheniusite-(Ce) is a new mineral (IMA 2019-086) from the Östanmossa mine, one of the Bastnäs-type deposits in the Bergslagen ore region, Sweden. It occurs in a metasomatic F-rich skarn, associated with dolomite, tremolite, talc, magnetite, calcite, pyrite, dollaseite-(Ce), parisite-(Ce), bastnäsite-(Ce), fluorbritholite-(Ce), and gadolinite-(Nd). Arrheniusite-(Ce) forms anhedral, greenish-yellow translucent grains, exceptionally up to 0.8 mm in diameter. It is optically uniaxial (–), with ω = 1.750(5), ε = 1.725(5), and non-pleochroic in thin section. The calculated density is 4.78(1) g/cm3. Arrheniusite-(Ce) is trigonal, space group R3m, with unit-cell parameters a = 10.8082(3) Å, c = 27.5196(9) Å, and V = 2784.07(14) Å3 for Z = 3. The crystal structure was refined from X-ray diffraction data to R1 = 3.85% for 2286 observed reflections [Fo > 4σ(Fo)]. The empirical formula for the fragment used for the structural study, based on EPMA data and results from the structure refinement, is: (Ca0.65As3+0.35)Σ1(Mg0.57Fe2+0.30As5+0.10Al0.03)Σ1[(Ce2.24Nd2.13La0.86Gd0.74Sm0.71Pr0.37)Σ7.05(Y2.76Dy0.26Er0.11Tb0.08Tm0.01Ho0.04Yb0.01)Σ3.27Ca4.14]Σ14.46(SiO4)3[(Si3.26B2.74)Σ6O17.31F0.69][(As5+0.65Si0.22P0.13)Σ1O4](B0.77O3)F11; the ideal formula obtained is CaMg[(Ce7Y3)Ca5](SiO4)3(Si3B3O18)(AsO4)(BO3)F11. Arrheniusite-(Ce) belongs to the vicanite group of minerals and is distinct from other isostructural members mainly by having a Mg-dominant, octahedrally coordinated site (M6); it can be considered a Mg-As analog to hundholmenite-(Y). The threefold coordinated T5 site is partly occupied by B, like in laptevite-(Ce) and vicanite-(Ce). The mineral name honors C.A. Arrhenius (1757–1824), a Swedish officer and chemist, who first discovered gadolinite-(Y) from the famous Ytterby pegmatite quarry.

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