Preparation, X-ray crystal and electronic structure of the novel raft cluster [NbAuH2{C5H4(SiMe3)}2]3

1990 ◽  
pp. 17 ◽  
Author(s):  
Antonio Antinolo ◽  
Jeremy K. Burdett ◽  
Bruno Chaudret ◽  
Odile Eisenstein ◽  
Mariano Fajardo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
The Novel ◽  
X Ray ◽  
Crystal And Electronic Structure

A new ternary silicide GdFe1−xSi2 (x=0.32): preparation, crystal and electronic structure

2020 ◽  
Vol 75 (1-2) ◽  
pp. 217-223
Author(s):  
Volodymyr Babizhetskyy ◽  
Jürgen Köhler ◽  
Yuriy Tyvanchuk ◽  
Chong Zheng
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Structure Type ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Arc Melting ◽  
Lmto Method ◽  
Type Orthorhombic ◽  
Crystal And Electronic Structure

AbstractThe title compound was prepared from the elements by arc-melting. The crystal structure was investigated by means of single-crystal X-ray diffraction. It crystallizes in the TbFeSi2 structure type, orthorhombic space group Cmmm, a = 4.0496(8), b = 16.416(2), c = 3.9527(6) Å, Z = 4, R1 = 0.041, wR2 = 0.11 for 207 unique reflections with Io > 2 σ(Io) and 19 refined parameters. The Fe position is not fully occupied and the refinement results in a composition GdFe0.68Si2 in agreement with a chemical analysis. The structure consists of zig-zag chains of Si(1) atoms which are terminally bound to additional Si(2) atoms. For an ordered variant GdFe0.5Si2 the Zintl concept can be applied which results in formal oxidation states Gd3+(Fe2+)0.5Si(1)1−Si(2)3−. The electronic structure of this variant GdFe0.5Si2 was analyzed using the tight-binding LMTO method and the results confirm the simple bonding picture.

Kristall- und elektronische Struktur von LaAlSi2 / Crystal and Electronic Structure of LaAlSi2

2001 ◽  
Vol 56 (7) ◽  
pp. 620-625 ◽  
Author(s):  
Christian Kranenberg ◽  
Dirk Johrendt ◽  
Albrecht Mewis ◽  
Winfried Kockelmann
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Neutron Diffraction ◽  
Structure Type ◽  
X Ray ◽  
Arc Melting ◽  
Band Structure Calculations ◽  
Ray Methods ◽  
Structure Calculations ◽  
Crystal And Electronic Structure

Abstract LaAlSi2 (a = 4.196(2), c = 11.437(7) Å; P3̄ml; Z = 2) was synthesized by arc-melting of preheated mixtures of the elements. The compound was investigated by means of X-ray methods and by neutron diffraction. The crystal structure can be described as a stacking variant of two different segments. The first one corresponds to the CaAl2Si2 structure type (LaAl2Si2), the second one with the A1B2 structure type (LaSi2). The segments are stacked along [001]. The electronic structure of the compound is discussed on the basis of LMTO band structure calculations.

Crystal and Electronic Structure of the Novel Layered Rare Earth Metal Boride Carbide Gd2B3C2

1994 ◽  
Vol 33 (7) ◽  
pp. 1297-1305 ◽  
Author(s):  
Fabrice Wiitkar ◽  
Jean-Francois Halet ◽  
Jean-Yves Saillard ◽  
Peter Rogl ◽  
Josef Bauer
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Rare Earth Metal ◽  
Earth Metal ◽  
The Novel ◽  
Metal Boride ◽  
Crystal And Electronic Structure

ChemInform Abstract: Crystal and Electronic Structure of the Novel Layered Rare Earth Metal Boride Carbide Gd2B3C2.

ChemInform ◽  
2010 ◽  
Vol 25 (30) ◽  
pp. no-no
Author(s):  
F. WIITKAR ◽  
J.-F. HALET ◽  
J.-Y. SAILLARD ◽  
P. ROGL ◽  
J. BAUER
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Rare Earth Metal ◽  
Earth Metal ◽  
The Novel ◽  
Metal Boride ◽  
Crystal And Electronic Structure

Equiatomic indides REIrIn (RE=La, Pr, Nd, Er–Yb) – Crystal and electronic structure

2017 ◽  
Vol 72 (9) ◽  
pp. 631-638 ◽  
Author(s):  
Nazar Zaremba ◽  
Ihor Muts ◽  
Viktor Hlukhyy ◽  
Sebastian Stein ◽  
Ute Ch. Rodewald ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Solid Solutions ◽  
Chemical Bonding ◽  
Electronic Structure Calculations ◽  
Ionic Interactions ◽  
X Ray ◽  
Metallic Bonding ◽  
Structure Calculations ◽  
Crystal And Electronic Structure

AbstractThe equiatomic rare earth iridium indidesREIrIn (RE=La, Pr, Nd, Er–Yb) were synthesized by reaction of the elements in induction or muffle furnaces and were characterized through X-ray powder patterns. The structures of LaIr0.86In1.14, PrIr0.89In1.11, NdIr0.94In1.06, ErIrIn (all ZrNiAl type,P6̅2m), and YbIrIn (TiNiSi type,Pnma) were refined from single crystal X-ray diffractometer data. Refinements of the occupancy parameters revealed small degrees of solid solutions with indium substitution on the iridium sites. Chemical bonding analyses and electronic structure calculations indicate the dominance of metallic bonding in addition to partial ionic interactions between the cations and polyanions, as well as covalent contributions between the indium and iridium atoms.

Characterization of Local Crystal and Electronic Structure on Sr2CuO2F2+x Material by Synchrotron Radiation

2016 ◽  
Vol 850 ◽  
pp. 175-179
Author(s):  
Hai Bo Wang ◽  
Qian Wang ◽  
Yan Dong Ji ◽  
Meng Meng Yang ◽  
Yong Qi Dong
Keyword(s):  
Electronic Structure ◽  
Synchrotron Radiation ◽  
Valence State ◽  
Physical Property ◽  
Good Method ◽  
X Ray ◽  
The Relationship ◽  
X Ray Absorption ◽  
Crystal And Electronic Structure

In order to study the evolution of local crystal and electronic structure of Sr2CuO2F2+x, the synchrotron radiation x-ray absorption (XAS) and x-ray absorption fine structure (XAFS) techniques were both performed on different amount of Sr2CuO2F2+x materials. The relationship between high Tc superconductivity and valence state of cooper was mainly discussed. And the effect of by-reproduce SrF2 in non-superconductive Sr2CuO2F2+x on physical property of this material was considered. The experimental results showed that the valence state of Cu and the amount of SrF2 was mainly related with high Tc superconductivity of Sr2CuO2F2+x material, indicating a good method for improving Tc.

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