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

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).

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

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989021004990 ◽

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.

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

CrystEngComm ◽

10.1039/c9ce01329f ◽

2020 ◽

Vol 22 (3) ◽

pp. 593-601 ◽

Cited By ~ 2

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.

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Chemically directed structure evolution for crystal structure prediction

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02206c ◽

2020 ◽

Vol 22 (32) ◽

pp. 18205-18218 ◽

Cited By ~ 1

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.

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