Crystal structure evolution of the high energetic compound carbonic dihydrazidinium bis[3-(5-nitroimino-1,2,4-triazolate)] induced by solvents

CrystEngComm ◽  
2020 ◽  
Vol 22 (3) ◽  
pp. 593-601 ◽  
Author(s):  
Jianrong Ren ◽  
Dong Chen ◽  
Guangrui Liu ◽  
Kangcai Wang ◽  
Guijuan Fan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Evolution ◽  
Induction Method ◽  
Energetic Compound

Four new solid forms of CBNT including CBNT·2H2O, H2BNT·2DMSO, H2BNT·2H2O and [NH2(CH3)2+]2[BNT2−]·2H2O were successfully obtained from water, DMSO, BL/H2O and DMF/H2O through a solvent induction method.

scholarly journals Crystal structure evolution of an energetic compound dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate induced by solvents

RSC Advances ◽  
2020 ◽  
Vol 10 (20) ◽  
pp. 11939-11944
Author(s):  
Xin Xu ◽  
Dong Chen ◽  
Hongzhen Li ◽  
Mi Yan ◽  
Ying Xiong ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Evolution ◽  
Energetic Compound

Three new solvent compounds obtained by dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate recrystallized from three solvents.

P2-Na2/3Mn0.8M0.1M′0.1O2 (M = Zn, Fe and M′ = Cu, Al, Ti): A Detailed Crystal Structure Evolution Investigation

2021 ◽  
Author(s):  
Jennifer H. Stansby ◽  
Neeraj Sharma ◽  
Maxim Avdeev ◽  
Helen E. A. Brand ◽  
Bernt Johannessen ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Evolution

Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

2016 ◽  
Vol 18 (14) ◽  
pp. 9658-9665 ◽  
Author(s):  
Rafael B. Araujo ◽  
Sudip Chakraborty ◽  
Prabeer Barpanda ◽  
Rajeev Ahuja
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Charge Transfer ◽  
Redox Potential ◽  
Density Of States ◽  
High Voltage ◽  
Density Functional ◽  
Structure Evolution ◽  
Sodium Ions ◽  
Functional Theory

We have employed density functional theory to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)3 (M = Fe, Mn, Co and Ni).

scholarly journals Ba5(IO6)2: crystal structure evolution from room temperature to 80 K

2021 ◽  
Vol 77 (6) ◽  
pp. 634-637
Author(s):  
David Wenhua Bi ◽  
Priya Ranjan Baral ◽  
Arnaud Magrez
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Structural Transition ◽  
Rietveld Method ◽  
Structural Parameters ◽  
Structure Evolution ◽  
X Ray Diffraction ◽  
Lattice Contraction ◽  
Interatomic Distances ◽  
Crystallographic Axes

The crystal structure of Ba5(IO6)2, pentabarium bis(orthoperiodate), has been re-investigated at room temperature based on single-crystal X-ray diffraction data. In comparison with a previous crystal structure determination by the Rietveld method, an improved precision of the structural parameters was achieved. Additionally, low-temperature measurements allowed the crystal structure evolution to be studied down to 80 K. No evidence of structural transition was found even at the lowest temperature. Upon cooling, the lattice contraction is more pronounced along the b axis. This contraction is found to be inhomogeneous along different crystallographic axes. The interatomic distances between different Ba atoms reduce drastically with lowering temperature, resulting in a closer packing around the IO6 octahedra, which remain largely unaffected.

scholarly journals Chemically directed structure evolution for crystal structure prediction

2020 ◽  
Vol 22 (32) ◽  
pp. 18205-18218 ◽  
Author(s):  
Paul M. Sharp ◽  
Matthew S. Dyer ◽  
George R. Darling ◽  
John B. Claridge ◽  
Matthew J. Rosseinsky
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Structure Evolution ◽  
Crystal Structure Prediction ◽  
Chemical Models ◽  
Directed Structure

The chemically directed structure evolution method uses chemical models to quantify the environment of atoms and vacancy sites in a crystal structure with that information used to inform how to modify the structure for crystal structure prediction.

Crystal structure evolution and luminescence property of Ce3+-doped Y2O3-Al2O3-Sc2O3 ternary ceramics

2020 ◽  
Vol 40 (3) ◽  
pp. 840-846 ◽  
Author(s):  
Yingli Liu ◽  
Song Hu ◽  
Yunli Zhang ◽  
Zhengjuan Wang ◽  
Guohong Zhou ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Luminescence Property ◽  
Structure Evolution

scholarly journals Crystal structure of 3,3′-biisoxazole-5,5′-bis(methylene) dinitrate (BIDN)

2017 ◽  
Vol 73 (4) ◽  
pp. 644-646 ◽  
Author(s):  
Rosario C. Sausa ◽  
Rose A. Pesce-Rodriguez ◽  
Leah A. Wingard ◽  
Pablo E. Guzmán ◽  
Jesse J. Sabatini
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Dihedral Angle ◽  
Inversion Center ◽  
Compound C ◽  
Centroid Distance ◽  
Alkyl Nitrate ◽  
Energetic Compound ◽  
Van Der Waals Contacts ◽  
Good Agreement

The molecular structure of the title energetic compound, C8H6N4O8, is composed of two planar isoxazole rings and two near planar alkyl-nitrate groups (r.m.s deviation = 0.006 Å). In the crystal, the molecule sits on an inversion center, thusZ′ = 0.5. The dihedral angle between the isoxazole ring and the nitrate group is 69.58 (8)°. van der Waals contacts dominate the intermolecular interactions. Inversion-related rings are in close slip-stacked proximity, with an interplanar separation of 3.101 (3) Å [centroid–centroid distance = 3.701 (3) Å]. The measured and calculated densities are in good agreement (1.585versus1.610 Mg m−3).

Crystal Structure, Thermal Decomposition Behaviors and Sensitivity Properties of a Novel Energetic Compound [Co(DAT)6] (ClO4)2

2011 ◽  
Vol 29 (1) ◽  
pp. 59-64 ◽  
Author(s):  
Shuyuan Qi ◽  
Zhimin Li ◽  
Zunning Zhou ◽  
Yan Cui ◽  
Guotao Zhang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Decomposition ◽  
Energetic Compound
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