Electronic structures, chemical bonding, and defect formation in mixed cyanoferrates M2Cu[Fe(CN)6] (M = Na, K, Rb, and Cs)

2007 ◽  
Vol 33 (7) ◽  
pp. 493-500
Author(s):  
V. M. Zainullina ◽  
E. V. Polyakov ◽  
L. G. Maksimova
Keyword(s):  
Chemical Bonding ◽  
Electronic Structures ◽  
Defect Formation

Impact of trace extrinsic defect formation on the local symmetry transition in spinel LiNi0.5Mn1.5O4−δ systems and their electrochemical characteristics

2018 ◽  
Vol 6 (45) ◽  
pp. 22749-22757 ◽  
Author(s):  
Hiromasa Shiiba ◽  
Nobuyuki Zettsu ◽  
Satoru Kida ◽  
Dae-wook Kim ◽  
Katsuya Teshima
Keyword(s):  
Transition Metal ◽  
Metal Cation ◽  
Electronic Structures ◽  
Defect Formation ◽  
Local Symmetry ◽  
Electrochemical Characteristics ◽  
Transition Metal Cation ◽  
Extrinsic Defect

Many fundamental studies have been conducted on the electrochemical and electronic structures in transition metal cation-substituted LiNi0.5Mn1.5O4 systems.

The effect of the aliphatic carboxylate linkers on the electronic structures, chemical bonding and optical properties of the uranium-based metal–organic frameworks

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26735-26748 ◽  
Author(s):  
Saumitra Saha ◽  
Udo Becker
Keyword(s):  
Optical Properties ◽  
Detailed Analysis ◽  
Computational Methods ◽  
Chemical Bonding ◽  
Electronic Structures ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
First Time

A series of uranyl containing aliphatic dicarboxylate structures is studied using computational methods. Our computational study provides a detailed analysis of these MOFs and explores the effect of linkers on their properties for the first time.

CHEMICAL BONDS AND ELECTRONIC STRUCTURES OF THE METHONIUM CATIONS ${\rm CH}_{6}^{2+}$ AND ${\rm CH}_{7}^{3+}$

2008 ◽  
Vol 07 (01) ◽  
pp. 139-156 ◽  
Author(s):  
HAI BEI LI ◽  
SHAN XI TIAN
Keyword(s):  
Chemical Bonding ◽  
Electronic Structures ◽  
Natural Bond Orbital ◽  
Chemical Bonds ◽  
Global Minima ◽  
Resonance Theory ◽  
Resonance Structures ◽  
The Common ◽  
High Possibility ◽  
Hydrogen Scrambling

Six isomers with C2v, D3h, C5v, D2d, Oh, and C4v symmetries of [Formula: see text] and two isomers with C3v and C2v symmetries of [Formula: see text] are investigated at the high ab initio level combined with the natural bond orbital and the atoms-in-molecules theorems. The hyperconjugative interaction and the electron topological analyses indicate that the multiple three-center two-electron (3c-2e) hyperbond is the common chemical-bonding basis for [Formula: see text] and [Formula: see text] species. In contrast to the planar 3c-2e (triangle structure) and planar four-center four-electron (4c-4e) hyperbonds in [Formula: see text] isomeric species, the 3c-2e hyperbond in [Formula: see text] (C4v) is linear while the 4c-4e hyperbonds in [Formula: see text] (C5v, D2d, Oh) are unplanar. [Formula: see text] (C2v) and [Formula: see text] (C3v) as the global minima have many resonance structures predicted by the natural bond resonance theory, indicating the high possibility of the hydrogen scrambling which is similar to the scenario of [Formula: see text].

Synthesis, crystal structures and chemical bonding of RE5−xLixGe4(RE = Nd, Sm and Gd;x≃ 1) with the orthorhombic Gd5Si4type

2012 ◽  
Vol 69 (1) ◽  
pp. 1-4 ◽  
Author(s):  
Nian-Tzu Suen ◽  
Tae-Soo You ◽  
Svilen Bobev
Keyword(s):  
Rare Earth ◽  
Single Crystal ◽  
Crystal Structures ◽  
Chemical Bonding ◽  
Electronic Structures ◽  
Small Deviation ◽  
Structure Type ◽  
Asymmetric Unit ◽  
Orthorhombic Space Group ◽  
Space Group

The syntheses and single-crystal and electronic structures of three new ternary lithium rare earth germanides, RE5−xLixGe4(RE = Nd, Sm and Gd;x≃ 1), namely tetrasamarium lithium tetragermanide (Sm3.97Li1.03Ge4), tetraneodymium lithium tetragermanide (Nd3.97Li1.03Ge4) and tetragadolinium lithium tetragermanide (Gd3.96Li1.03Ge4), are reported. All three compounds crystallize in the orthorhombic space groupPnmaand adopt the Gd5Si4structure type (Pearson codeoP36). There are six atoms in the asymmetric unit: Li1 in Wyckoff site 4c, RE1 in 8d, RE2 in 8d, Ge1 in 8d, Ge2 in 4cand Ge3 in 4c. One of the RE sites,i.e.RE2, is statistically occupied by RE and Li atoms, accounting for the small deviation from ideal RE4LiGe4stoichiometry.

Sr2Pd4Al5: Synthesis, Crystal and Electronic Structures, and Chemical Bonding of a Polar Intermetallic Compound

2016 ◽  
Vol 2016 (7) ◽  
pp. 1108-1114 ◽  
Author(s):  
Frank Stegemann ◽  
Christopher Benndorf ◽  
Rachid St. Touzani ◽  
Boniface P. T. Fokwa ◽  
Oliver Janka
Keyword(s):  
Intermetallic Compound ◽  
Chemical Bonding ◽  
Electronic Structures
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