Pb6Ba2(BO3)5X (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from Pb2+and (BO3)3−

2015 ◽  
Vol 44 (15) ◽  
pp. 7041-7047 ◽  
Author(s):  
Lu Liu ◽  
Bingbing Zhang ◽  
Fangfang Zhang ◽  
Shilie Pan ◽  
Fangyuan Zhang ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Reactions ◽  
First Principles Calculations ◽  
New Compounds ◽  
532 Nm

Two new compounds, Pb6Ba2(BO3)5X (X = Cl, Br), were successfully synthesized by solid-state reactions. First-principles calculations show that they have large birefringence of 0.1582 and 0.1810 at 532 nm.

Solid-state reactions and hydrogen storage in magnesium mixed with various elements by high-pressure torsion: experiments and first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (14) ◽  
pp. 11665-11674 ◽  
Author(s):  
Hoda Emami ◽  
Kaveh Edalati ◽  
Aleksandar Staykov ◽  
Toshifumi Hongo ◽  
Hideaki Iwaoka ◽  
...  
Keyword(s):  
High Pressure ◽  
Solid State ◽  
Hydrogen Storage ◽  
First Principles ◽  
High Pressure Torsion ◽  
Solid State Reactions ◽  
First Principles Calculations ◽  
Hydrogen Storage Materials ◽  
Storage Materials

The HPT technique is effective in synthesizing Mg-based hydrogen storage materials and improving the air resistivity and hydrogenation properties.

Synthesis and Crystal Chemistry of New Transition Metal Tellurium Oxides in Compounds Containing Lead and Barium

2000 ◽  
Vol 658 ◽  
Author(s):  
Boris Wedel ◽  
Katsumasa Sugiyama ◽  
Kimio Itagaki ◽  
Hanskarl Müller-Buschbaum
Keyword(s):  
Solid State ◽  
Transition Metal ◽  
Solid State Reactions ◽  
Solid State Chemistry ◽  
Wide Field ◽  
Synthesis Conditions ◽  
Lead Compounds ◽  
Alkaline Transition ◽  
New Compounds ◽  
Channel Structures

ABSTRACTDuring the past decades the solid state chemistry of tellurium oxides has been enriched by a series of quaternary metallates. Interest attaches not only to the chemical and physical properties of these compounds, but also to their structure, which have been studied by modern methods. The partial similarity of earth alkaline metals and lead in solid state chemistry and their relationships in oxides opens a wide field of investigations. Eight new compounds in the systems Ba-M-Te-O (M= Nb, Ta) and Pb-M-Te-O (M = Mn, Ni, Cu, Zn) were prepared and structurally characterized: Ba2Nb2TeO10, Ba2M6Te2O21 (M = Nb, Ta) and the lead compounds PbMnTeO3, Pb3Ni4.5Te2.5O15, PbCu3TeO7, PbZn4SiTeO10 and the mixed compound PbMn2Ni6Te3O18. The structures of all compounds are based on frameworks of edge and corner sharing oxygen octahedra of the transition metal and the tellurium. Various different channel structures were observed and distinguished. The compounds were prepared by heating from mixtures of the oxides, and the single crystals were grown by flux method or solid state reactions on air. The synthesis conditions were modified to obtained microcrystalline material for purification and structural characterizations, which were carried out using a variety of tools including powder diffraction data and refinements of X-ray data. Relationships between lead transition metal tellurium oxides and the earth alkaline transition metals tellurium oxides are compared.

scholarly journals Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

2017 ◽  
Vol 121 (40) ◽  
pp. 21877-21886 ◽  
Author(s):  
Matthew T. Dunstan ◽  
Hannah Laeverenz Schlogelhofer ◽  
John M. Griffin ◽  
Matthew S. Dyer ◽  
Michael W. Gaultois ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Co2 Absorption ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Absorption Properties

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

scholarly journals Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations

2017 ◽  
Vol 30 (1) ◽  
pp. 163-173 ◽  
Author(s):  
Hanmei Tang ◽  
Zhi Deng ◽  
Zhuonan Lin ◽  
Zhenbin Wang ◽  
Iek-Heng Chu ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Interfacial Reactions ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Bulk properties and transport mechanisms of a solid state antiperovskite Li-ion conductor Li3OCl: insights from first principles calculations

2018 ◽  
Vol 6 (3) ◽  
pp. 1150-1160 ◽  
Author(s):  
Musheng Wu ◽  
Bo Xu ◽  
Xueling Lei ◽  
Kelvin Huang ◽  
Chuying Ouyang
Keyword(s):  
Solid State ◽  
Systematic Study ◽  
First Principles ◽  
First Principles Calculations ◽  
Transport Mechanisms ◽  
Bulk Properties ◽  
Ion Conductor ◽  
Fast Ion Conductor ◽  
Li Ion ◽  
Fast Ion

Systematic study on bulk properties, defect chemistry and Li-ion transport mechanisms of a Li3OCl fast-ion conductor.

The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations

2010 ◽  
Vol 132 (25) ◽  
pp. 8732-8746 ◽  
Author(s):  
Karen E. Johnston ◽  
Chiu C. Tang ◽  
Julia E. Parker ◽  
Kevin S. Knight ◽  
Philip Lightfoot ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
First Principles ◽  
Solid State Nmr ◽  
Polar Phase ◽  
First Principles Calculations

Wavelength-dependent optical transition mechanisms for light-harvesting of perovskite MAPbI3 solar cells using first-principles calculations

2016 ◽  
Vol 4 (23) ◽  
pp. 5248-5254 ◽  
Author(s):  
Hsin-An Chen ◽  
Ming-Hsien Lee ◽  
Chun-Wei Chen
Keyword(s):  
Solar Cells ◽  
Solid State ◽  
High Power ◽  
First Principles ◽  
Light Harvesting ◽  
Optical Transition ◽  
Power Conversion ◽  
First Principles Calculations ◽  
Inorganic Perovskite ◽  
Conversion Efficiencies

The recently emerging class of solid-state hybrid organic–inorganic perovskite-based solar cells has demonstrated remarkably high power conversion efficiencies of up to ∼20%.

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