Molar volumes of coordination complexes in nonaqueous solution: correlation with computed van der Waals volumes, crystal unit cell volumes, and charge

1992 ◽  
Vol 31 (12) ◽  
pp. 2460-2464 ◽  
Author(s):  
Dat Tran ◽  
John P. Hunt ◽  
Scot Wherland
Keyword(s):  
Van Der Waals ◽  
Coordination Complexes ◽  
Unit Cell ◽  
Nonaqueous Solution ◽  
Molar Volumes ◽  
Crystal Unit Cell ◽  
Cell Volumes

scholarly journals Lattice constants and thermal expansion of H2O and D2O Ice Ih between 10 and 265 K. Addendum

2012 ◽  
Vol 68 (1) ◽  
pp. 91-91 ◽  
Author(s):  
K. Röttger ◽  
A. Endriss ◽  
Jörg Ihringer ◽  
S. Doyle ◽  
W. F. Kuhs
Keyword(s):  
Thermal Expansion ◽  
Unit Cell ◽  
Acta Cryst ◽  
Lattice Constants ◽  
Temperature Range ◽  
Polynomial Fit ◽  
Polynomial Expression ◽  
Cell Data ◽  
Cell Volumes ◽  
Volume Cell

In a previous paper we reported the lattice constants and thermal expansion of normal and deuterated ice Ih [Röttger et al. (1994). Acta Cryst. B50, 644–648]. Synchrotron X-ray powder diffraction data were used to obtain the lattice constants and unit-cell volumes of H2O and D2O ice Ih in the temperature range 15–265 K. A polynomial expression was given for the unit-cell volumes. It turns out that the coefficients quoted have an insufficient number of digits to faithfully reproduce the volume cell data. Here we provide a table with more significant digits. Moreover, we also provide the coefficients of a polynomial fit to the previously published a and c lattice constants of normal and deuterated ice Ih for the same temperature range.

scholarly journals A possible connection between phosphate tungsten bronzes properties and Briggs-Rauscher oscillatory reaction response

2021 ◽  
Vol 53 (2) ◽  
pp. 223-235
Author(s):  
Tijana Maksimovic ◽  
Jelena Maksimovic ◽  
Pavle Tancic ◽  
Nebojsa Potkonjak ◽  
Zoran Nedic ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Calcium Phosphate ◽  
Active Site ◽  
Unit Cell Volume ◽  
Tungsten Bronze ◽  
Reaction Dynamics ◽  
Unit Cell ◽  
Oscillatory Reaction ◽  
Innovative Method ◽  
Cell Volumes

The calcium phosphate tungsten bronze (Ca-PWB) has been synthesized and characterized (TGA, DSC, XRPD, FTIR, SEM). The influence of solid insoluble materials Ca- PWB, as well as lithium doped (Li-PWB) and cation free phosphate tungsten (PWB) bronzes on the oscillatory Briggs-Rauscher (BR) reaction dynamics, is compared. The results show that doping with Li and Ca reduces sensitivity of the BR reaction towards bronzes addition. These findings suggest the usage of the BR reaction as an innovative method for testing of different properties of bronze material. The behavior of PWB in the BR reaction is significantly changed with divalent cation (Ca2+) doping. The reasons for the different bronzes behavior were found in their calculated unit cell volumes. Namely, the compressed Ca-PWB unit cell volume indicates the difficult availability of the active site for heterogeneous catalysis. Hence, the linear correlation (slope) of the BR oscillogram?s length (?osc) vs. mass of bronze in BR reaction might be considered as a new parameter for the evaluation of the bronzes catalytic activity.

scholarly journals Pressure- and Temperature-Induced Insertion of N2, O2 and CH4 to Ag-Natrolite

Materials ◽  
2020 ◽  
Vol 13 (18) ◽  
pp. 4096
Author(s):  
Donghoon Seoung ◽  
Hyeonsu Kim ◽  
Pyosang Kim ◽  
Yongmoon Lee
Keyword(s):  
Unit Cell Volume ◽  
Molecular Size ◽  
Unit Cell ◽  
Volume Changes ◽  
Volume Increase ◽  
X Ray ◽  
Onset Pressure ◽  
Two Stages ◽  
Cell Volumes

This paper aimed to investigate the structural and chemical changes of Ag-natrolite (Ag16Al16Si24O80·16H2O, Ag-NAT) in the presence of different pressure transmitting mediums (PTMs), such as N2, O2 and CH4, up to ~8 GPa and 250 °C using in situ synchrotron X-ray powder diffraction and Rietveld refinement. Pressure-induced insertion occurs in two stages in the case of N2 and O2 runs, as opposed to the CH4 run. First changes of the unit cell volume in N2, O2 and CH4 runs are observed at 0.88(5) GPa, 1.05(5) GPa and 1.84(5) GPa with increase of 5.7(1)%, 5.5(1)% and 5.7(1)%, respectively. Subsequent volume changes of Ag-natrolite in the presence of N2 and O2 appear at 2.15(5) GPa and 5.24(5) GPa with a volume increase of 0.8(1)% and a decrease of 3.0(1)%, respectively. The bulk moduli of the Ag-NAT change from 42(1) to 49(7), from 38(1) to 227(1) and from 49(3) to 79(2) in the case of N2, O2 and CH4 runs, respectively, revealing that the Ag-NAT becomes more incompressible after each insertion of PTM molecules. The shape of the channel window of the Ag-NAT changes from elliptical to more circular after the uptake of N2, O2 and CH4. Overall, the experimental results of Ag-NAT from our previous data and this work establish that the onset pressure exponentially increases with the molecular size. The unit cell volumes of the expanded (or contracted) phases of the Ag-NAT have a linear relationship and limit to maximally expand and contract upon pressure-induced insertion.

Elastic properties and phonon conductivities of Ti3Al(C0.5,N0.5)2 and Ti2Al(C0.5,N0.5) solid solutions

2008 ◽  
Vol 23 (6) ◽  
pp. 1517-1521 ◽  
Author(s):  
M. Radovic ◽  
A. Ganguly ◽  
M.W. Barsoum
Keyword(s):  
Elastic Properties ◽  
Solid Solutions ◽  
Room Temperature ◽  
Elastic Moduli ◽  
Unit Cell ◽  
Young’S Moduli ◽  
Temperature Shear ◽  
End Members ◽  
Cell Volumes ◽  
Thermal Conductivities

Herein we compare the lattice parameters, room temperature shear and Young’s moduli, and phonon thermal conductivities of Ti2AlC0.5N0.5 and Ti3Al(C0.5, N0.5)2 solid solutions with those of their end members, namely Ti2AlC, Ti2AlN, Ti3AlC2, and Ti4AlN2.9. In general, the replacement of C by N decreases the unit cell volumes and increases the elastic moduli and phonon thermal conductivities. The increase in the latter two properties, however, is sensitive to the concentrations of defects, most likely vacancies on one or more of the sublattices.

Low-Temperature Aluminosilicate Nanostructured Binder - Characteristics and Applicability

2019 ◽  
Vol 945 ◽  
pp. 193-198 ◽  
Author(s):  
Igor V. Zhernovsky ◽  
Alla V. Cherevatova ◽  
Natalia Ivanovna Kozhukhova ◽  
Maya Sergeevna Osadchaya ◽  
D.A. Ksenofontov
Keyword(s):  
Low Temperature ◽  
Building Materials ◽  
Construction Material ◽  
Thermal Exposure ◽  
Green Technology ◽  
Unit Cell ◽  
Current Trends ◽  
Mineral Phases ◽  
Wide Range ◽  
Cell Volumes

Current trends in the field of construction material is focused on enhancement of sustainability of building materials and constructions urging on development of new types of inorganic binders and composites in order to meet the modern requirements of service performance and special properties. This research studied and demonstrated the opportunity to develop zero-cement heat-resisting granite-based nanostructured binder (GNB) using «green» technology production. XRD and DTA analyses demonstrated that the thermal exposure of GNB to wide range of temperatures of 20–1000 °C leads to such phase transformations in the binder as α-quartz to β-quartz transformation; amorphous alkali-aluminosilicate (gel) to crystal phase of Са-albite. The calculation of cell volumes characteristics for low-temperature (before thermal exposure) and high-temperature (after thermal exposure) phases was performed using following equation: where is concentration (by wt. %) of mineral phases;Viis unit cell volume of mineral phases, Å. The calculated ratios of unit cell volumes were close to 1 which ensures a structural stability of the GNB under thermal exposure and confirms its heat-resistant performance.

History of the dichotomy method for powder pattern indexing

2005 ◽  
Vol 20 (4) ◽  
pp. 284-287 ◽  
Author(s):  
Ali Boultif
Keyword(s):  
Mathematical Analysis ◽  
Unit Cell ◽  
Powder Pattern ◽  
Short History ◽  
Monoclinic Symmetry ◽  
Stages Of Development ◽  
History Of ◽  
Cell Volumes

A short history of the developments of the successive dichotomy method for powder pattern indexing is presented. In the first computer powder indexing programs (P1 and P2), only high lattice symmetries, down to orthorhombic, were considered [Louër and Louër, J. Appl. Crystallogr. 5, 271–275 (1972)]. Later on, an extension to the monoclinic symmetry was reported in DICVOL, including a partition of the volume space to first search solutions with smaller unit cell volumes [Louër and Vargas, J. Appl. Crystallogr. 15, 542–545 (1982)]. However, CPU times were slow in some monoclinic examples. A thorough mathematical analysis resulted in a significant optimization of the CPU times [Boultif and Louër, J. Appl. Crystallogr. 24, 987–993 (1991)]. Simultaneously, the method is extended to triclinic lattices. The stages of development of the various versions of the DICVOL program are described, with a particular emphasis on DICVOL91 (Boultif and Louër, 1991) and DICVOL04 [Boultif and Louër, J. Appl. Crystallogr. 37, 724–731 (2004)]. This article is written to testify to and emphasize the major role played by Daniel Louër, who introduced the successive dichotomy method and continued to its evolution and optimization over almost 40 years.

Guest Orientation in Uniplanar-Axial Polymer Host Films and in Co-Crystal Unit-Cell, Determined by Angular Distributions of Polarized Guest Fluorescence

2008 ◽  
Vol 41 (23) ◽  
pp. 9156-9164 ◽  
Author(s):  
Hideyuki Itagaki ◽  
Tomohiro Sago ◽  
Miho Uematsu ◽  
Genki Yoshioka ◽  
Andrea Correa ◽  
...  
Keyword(s):  
Unit Cell ◽  
Angular Distributions ◽  
Crystal Unit Cell ◽  
Polymer Host

Barium Rare Earth Titanates: X-Ray Characterization of BaR2Ti3O10 and BaR2Ti4O12: R = Lanthanide

1992 ◽  
Vol 7 (3) ◽  
pp. 176-178 ◽  
Author(s):  
X. Jing ◽  
C. Zheng ◽  
A.R. West
Keyword(s):  
Rare Earth ◽  
Solid State ◽  
Unit Cell ◽  
Lanthanide Ion ◽  
X Ray ◽  
Ion Size ◽  
Cell Data ◽  
Unit Cell Data ◽  
Cell Volumes

AbstractThe compounds, BaR2Ti3O10: R = La, Pr, Nd and Sm; BaR2Ti4O12: R = La, Pr, Sm, Gd, Eu have been prepared by solid state reaction and characterized by X-ray powder diffraction. Unit cell data are summarised; lattice parameters and unit cell volumes increase approximately linearly with lanthanide ion size.

Van der Waals epitaxy of ultrathin α-MoO3 sheets on mica substrate with single-unit-cell thickness

2016 ◽  
Vol 108 (5) ◽  
pp. 053107 ◽  
Author(s):  
Di Wang ◽  
Jing-Ning Li ◽  
Yu Zhou ◽  
Di-Hu Xu ◽  
Xiang Xiong ◽  
...  
Keyword(s):  
Single Unit ◽  
Van Der Waals ◽  
Unit Cell ◽  
Mica Substrate ◽  
Cell Thickness
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