Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies

2014 ◽  
Vol 118 (42) ◽  
pp. 24705-24713 ◽  
Author(s):  
Ian F. Bruce-Smith ◽  
Boris A. Zakharov ◽  
Jernej Stare ◽  
Elena V. Boldyreva ◽  
Colin R. Pulham
Keyword(s):  
High Pressure ◽  
Single Crystal ◽  
Structural Properties ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray

Structural properties of the guest species in diacyl peroxide/urea inclusion compounds: an X-ray diffraction investigation

1990 ◽  
Vol 431 (1882) ◽  
pp. 245-269 ◽  
Keyword(s):  
Single Crystal ◽  
Structural Properties ◽  
Inclusion Compounds ◽  
X Ray Diffraction ◽  
Channel Axis ◽  
Guest Molecules ◽  
X Ray ◽  
Urea Inclusion Compounds ◽  
Diacyl Peroxide ◽  
Urea Inclusion

In this paper we report single crystal X-ray diffraction studies of urea inclusion compounds containing diacyl peroxides (dioctanoyl peroxide (OP), diundecanoyl peroxide (UP), lauroyl peroxide (LP)) as the guest component. In these inclusion compounds, the host (urea) molecules crystallize in a hexagonal structure that contains linear, parallel, non-intersecting channels (tunnels). The guest (diacyl peroxide) molecules are closely packed inside these channels with a periodic repeat distance that is incommensurate with the period of the host structure along the channel axis. Furthermore, there is pronounced inhomogeneity within the guest structure: within each single crystal, there are regions in which the guest molecules are three-dimensionally ordered, and other regions in which they are only one-dimensionally ordered (along the channel axis). Although it has not proven possible to ‘determine’ the guest structures in the conventional sense, substantial information concerning their average periodicities and their orientational relationships with respect to the host has been deduced from single crystal X-ray diffraction photographs recorded at room temperature. For OP/urea, UP/urea and LP/urea, the guest structure in the three-dimensionally ordered regions is monoclinic, and six types of domain of this monoclinic structure can be identified within each single crystal. The relative packing of diacyl peroxide molecules is the same in each domain, and the different domains are related by 60° rotation about the channel axis. For each of these inclusion compounds, the offset between the ‘heights’ of the guest molecules in adjacent channels is the same ( ca . 4.6 Å (4.6 x 10 -10 m)) within experimental error, suggesting that the relative interchannel packing of the guest molecules is controlled by a property of the diacyl peroxide group. In addition to revealing these novel structural properties, the work discussed in this paper has more general relevance concerning the measurement and interpretation of single crystal X-ray diffraction patterns that are based on more than one three-dimensionally periodic reciprocal lattice. Seven separate reciprocal lattices are required to rationalize the complete X-ray diffraction pattern from each diacyl peroxide/urea crystal studied here.

Monoclinic FeO at high pressures

2008 ◽  
Vol 223 (7/2008) ◽  
Author(s):  
Innokenty Kantor ◽  
Alexander Kurnosov ◽  
Catherine McCammon ◽  
Leonid Dubrovinsky
Keyword(s):  
High Pressure ◽  
Iron Oxide ◽  
Single Crystal ◽  
Diffraction Study ◽  
High Pressures ◽  
X Ray Diffraction ◽  
X Ray

AbstractA high-pressure quasi-single crystal X-ray diffraction study of a synthetic iron oxide Fe

The high-pressure anisotropic thermoelastic properties of a potential inner core carbon-bearing phase, Fe7C3, by single-crystal X-ray diffraction

2018 ◽  
Vol 103 (10) ◽  
pp. 1568-1574 ◽  
Author(s):  
Xiaojing Lai ◽  
Feng Zhu ◽  
Jiachao Liu ◽  
Dongzhou Zhang ◽  
Yi Hu ◽  
...  
Keyword(s):  
High Pressure ◽  
Single Crystal ◽  
Inner Core ◽  
X Ray Diffraction ◽  
Thermoelastic Properties ◽  
X Ray

scholarly journals Comparison between beryllium and diamond-backing plates in diamond-anvil cells: Application to single-crystal x-ray diffraction high-pressure data

2011 ◽  
Vol 82 (5) ◽  
pp. 055111 ◽  
Author(s):  
Benedetta Periotto ◽  
Fabrizio Nestola ◽  
Tonci Balic-Zunic ◽  
Ross J. Angel ◽  
Ronald Miletich ◽  
...  
Keyword(s):  
High Pressure ◽  
Single Crystal ◽  
Pressure Data ◽  
X Ray Diffraction ◽  
Diamond Anvil Cells ◽  
X Ray ◽  
Diamond Anvil

scholarly journals Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

Metals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1037 ◽  
Author(s):  
Sai Wang ◽  
Changzeng Fan
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Single Crystal ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Relationships ◽  
Al2cu Phase ◽  
High Pressure Sintering

When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.

Compressibility of hingganite-(Y): high-pressure single crystal X-ray diffraction study

2020 ◽  
Vol 47 (5) ◽  
Author(s):  
Liudmila A. Gorelova ◽  
Anna S. Pakhomova ◽  
Sergey V. Krivovichev ◽  
Anatoly V. Kasatkin ◽  
Leonid S. Dubrovinsky
Keyword(s):  
High Pressure ◽  
Single Crystal ◽  
Diffraction Study ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals High pressure studies of L-Serine-L-Ascorbic acid co-crystal

2014 ◽  
Vol 70 (a1) ◽  
pp. C988-C988
Author(s):  
Sergey Arkhipov ◽  
Boris Zakharov ◽  
Elena Boldyreva
Keyword(s):  
High Pressure ◽  
Ascorbic Acid ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Crystal Engineering ◽  
Mixed Crystals ◽  
Study Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Wide Range

"Experiments for studying crystalline materials under extreme conditions are a powerful tool for investigating ""structure-property"" relationships. They also give information on the behavior of hydrogen bonds and are important both for materials science and crystal engineering. In addition, many processes in the living organisms are also related to mechanical stress. One of the most interesting tasks is to identify factors which influence the stability of a structure, or a part of the structure, at high pressure. Experiments on the systematic study of compounds in a wide range of pressures allow us to accumulate data that can be used to solve this problem. For a more complete picture, the mixed crystals of the selected compound are studied. Investigation of mixed crystals and cocrystals of interest can be compared with the crystals of individual compounds. We have chosen the structure of L-serine - L-ascorbic acid to be compared with those of L-serine and L-ascorbic acids for such a study. Phase transitions were previously reported to be induced by increasing pressure in both L-serine [1] and L-ascorbic acid [2]; moreover, the structure of L-serine was followed at multiple pressures by single-crystal and powder X-ray diffraction[3]. L-serine – L-ascorbic acid co-crystal was studied in the pressure range 0-5.4 GPa (at multiple points at every 0.5-0.7 GPa) by single-crystal X-ray diffraction and Raman spectroscopy. A phase transition has been detected and some rearrangement in the network of hydrogen bonds was observed. The high pressure data were compared with those for the individual structures of the L-serine and L-ascorbic acid. This work was supported by RFBR (grants 12–03-31541, 14-03-31866, 13-03-92704, 14-03-00902 ), Ministry of Science and Education of Russia and Russian Academy of Sciences."

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