Li20Mg6Cu13Al42: a new ordered quaternary superstructure to the icosahedral T-Mg32(Zn,Al)49 phase with fullerene-like Al60 cluster

2019 ◽  
Vol 75 (2) ◽  
pp. 168-174 ◽  
Author(s):  
Nazar Pavlyuk ◽  
Grygoriy Dmytriv ◽  
Volodymyr Pavlyuk ◽  
Helmut Ehrenberg
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Powder Diffraction ◽  
Quaternary System ◽  
Electronic Structure Calculations ◽  
Core Shell ◽  
X Ray ◽  
The Core ◽  
Icosahedral Clusters ◽  
Structure Calculations

The new quaternary aluminide Li20Mg6Cu13Al42 was synthesized from the elements in a sealed tantalum crucible. The crystal structure was studied by single crystal and confirmed by X-ray powder diffraction. Li20Mg6Cu13Al42 {cI162, Im{\overline 3}, a = 13.8451 (2), R[F 2 > 2σ(F 2)] = 0.023} crystallizes as an ordered version of Mg32(Al,Zn)49 and Li—Cu—X (X = Al, Ga, Si) periodic crystals containing icosahedral clusters. The Li20Mg6Cu13Al42 structure can also be described as three-shell icosahedral clusters of [CuAl12@Li20Cu12@Al60], enclosed inside a distorted triacontahedron. The electronic structure calculations were performed by means of the TB-LMTO-ASA program and confirm the core–shell packing of these clusters. The isostructural compound of Li20Mg6Cu13Ga42 was found in a Li–Mg–Cu–Ga quaternary system.

Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb3AlSb3

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Rongqing Shang ◽  
An T. Nguyen ◽  
Allan He ◽  
Susan M. Kauzlarich
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Rare Earth ◽  
Electronic Structure Calculations ◽  
Structure Characterization ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
Zintl Phase ◽  
X Ray ◽  
Structure Calculations

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb–Al–Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1−)(1b – Sb2−)2(2b – Sb1−)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6−, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.

SmPt2In2 – a new ternary indide with a Pt–In polyanionic framework

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nazar Zaremba ◽  
Ihor Muts ◽  
Volodymyr Pavlyuk ◽  
Viktor Hlukhyy ◽  
Rainer Pöttgen ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Single Crystals ◽  
High Frequency ◽  
Electronic Structure Calculations ◽  
Structure Type ◽  
Argon Atmosphere ◽  
Crystal Chemical ◽  
X Ray ◽  
Structure Calculations

Abstract Single crystals of a new samarium platinum indide have been synthesized in a high-frequency furnace under flowing argon atmosphere. The crystal structure of SmPt2In2 was determined from single-crystal X-ray data (R1 = 0.0416 for 1049 F values and 63 variables). It belongs to the CePt2In2 structure type with the following crystallographic parameters: P21/m, mP20, Z = 4, a = 10.0561(8), b = 4.4214(2), c = 10.1946(8) Å, β = 116.492(5)°, V = 405.68(5) Å3. Physical properties were studied and the crystal chemical discussion is supported by electronic structure calculations.

Polymorphism and the influence of crystal structure on the luminescence of the opto-electronic material 4,4′-bis(9-carbazolyl)biphenyl

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7621-7625 ◽  
Author(s):  
Cody J. Gleason ◽  
Jordan M. Cox ◽  
Ian M. Walton ◽  
Jason B. Benedict
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Electronic Material ◽  
Single Crystal ◽  
Charge Transport ◽  
Luminescent Properties ◽  
Electronic Structure Calculations ◽  
Electronic Charge ◽  
Single Crystal Structures ◽  
Structure Calculations

Single crystal structures, luminescent properties and electronic structure calculations of three polymorphs of the opto-electronic charge transport material 4,4′-bis(9-carbazolyl)biphenyl.

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.

Electronic Structure of Hemin in Solution Studied by Resonant X-ray Emission Spectroscopy and Electronic Structure Calculations

2014 ◽  
Vol 118 (33) ◽  
pp. 9938-9943 ◽  
Author(s):  
Kaan Atak ◽  
Ronny Golnak ◽  
Jie Xiao ◽  
Edlira Suljoti ◽  
Mika Pflüger ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Emission Spectroscopy ◽  
Electronic Structure Calculations ◽  
X Ray ◽  
Structure Calculations
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