Atomic and electronic structure transformations in SnS2 at high pressures: a joint single crystal X-ray diffraction and DFT study

2016 ◽  
Vol 45 (9) ◽  
pp. 3798-3805 ◽  
Author(s):  
M. Ø. Filsø ◽  
E. Eikeland ◽  
J. Zhang ◽  
S. R. Madsen ◽  
B. B. Iversen
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Single Crystal ◽  
High Pressures ◽  
Color Change ◽  
X Ray Diffraction ◽  
X Ray ◽  
Band Structure Calculations ◽  
Structure Calculations ◽  
Atomic And Electronic Structure

SnS2 is observed to have a layer compressibility similar to that of graphite, and a reversible color change with pressure is explained from band structure calculations.

Präparation und Kristallstrukturen von Rb8In11, K8Tl11 und Rb8Tl11sowie Bandstrukturrechnungen zu K8In11 / Preparation and Crystal Structures of Rb8In11, K8Tl11, and Rb8Tl11 Band Structure Calculations on K8In11

1993 ◽  
Vol 48 (6) ◽  
pp. 754-760 ◽  
Author(s):  
Wolfgang Blase ◽  
Gerhard Cordier ◽  
Volker Müller ◽  
Ulrich Häußermann ◽  
Reinhard Nesper ◽  
...  
Keyword(s):  
Band Structure ◽  
Single Crystal ◽  
Crystal Structures ◽  
Excess Electron ◽  
X Ray Diffraction ◽  
X Ray ◽  
Band Structure Calculations ◽  
Structure Calculations ◽  
Trigonal Prisms

The isotypic compounds K8In11, Rb8In11, K8Tl11, and Rb8Tl11 were prepared from the elements. The crystal structures were determined by single crystal X-ray diffraction methods. (K8In11: a = 1002.1(3), c = 5089.1(8) pm; Rb8In11: a = 1030.1(3), c = 5236.7(7) pm; Κ8Τl11: a = 999.1(3), c = 5084.8(7) pm; Rb8Tl11: a = 1028.0(3), c = 5230.5(7) pm, R3̄c, Z = 6). The crystal structures contain In11- and Tl11-clusters, respectively, of pentacapped trigonal prisms. Band structure calculations on K8In11 confirm an [In11]7-“anion”, with one excess electron per In11-cluster involved in alkalimetal-earthmetal bonding.

Electronic structure ofNaxCu1−xIn5S8compounds: X-ray photoemission spectroscopy study and band structure calculations

2008 ◽  
Vol 78 (23) ◽  
Author(s):  
Catherine Guillot-Deudon ◽  
Sylvie Harel ◽  
Arezki Mokrani ◽  
Alain Lafond ◽  
Nicolas Barreau ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Photoemission Spectroscopy ◽  
Spectroscopy Study ◽  
X Ray ◽  
Band Structure Calculations ◽  
Structure Calculations

Electronic structure of LiMnO : X-ray emission and photoelectron spectra and band structure calculations

2000 ◽  
Vol 14 (2) ◽  
pp. 281-286 ◽  
Author(s):  
V.R. Galakhov ◽  
M.A. Korotin ◽  
N.A. Ovechkina ◽  
E.Z. Kurmaev ◽  
V.S. Gorshkov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Photoelectron Spectra ◽  
X Ray ◽  
Band Structure Calculations ◽  
Structure Calculations

Electronic structure of buried α-FeSi2and β-FeSi2layers: Soft-x-ray-emission and -absorption studies compared to band-structure calculations

1994 ◽  
Vol 50 (24) ◽  
pp. 18330-18340 ◽  
Author(s):  
S. Eisebitt ◽  
J.-E. Rubensson ◽  
M. Nicodemus ◽  
T. Böske ◽  
S. Blügel ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
X Ray ◽  
Band Structure Calculations ◽  
Absorption Studies ◽  
Structure Calculations

Undistorted linear Bi chains with hypervalent bonding in La3TiBi5 from single-crystal X-ray diffraction

2018 ◽  
Vol 74 (5) ◽  
pp. 618-622 ◽  
Author(s):  
Alexander Ovchinnikov ◽  
Svilen Bobev
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Three Dimensional ◽  
Atomic Displacement ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Orbital Mixing ◽  
The Stability ◽  
Structure Calculations

The crystal structure of the lanthanum titanium bismuthide La3TiBi5 (Pearson code hP18, Wyckoff sequence b d g2) has been established from single-crystal X-ray diffraction data and analyzed in detail using first-principles calculations. There are no anomalies pertaining to the atomic displacement parameter of the Ti site, previously reported based on a powder X-ray diffraction analysis of this compound. The anionic substructure contains columns of face-sharing TiBi6 octahedra and linear Bi chains. Due to a significant La(5d) and Bi(6p) orbital mixing, a perfectly one-dimensional character of the Bi chains is not realised, while a three-dimensional electronic structure is established instead. The latter fact explains the stability of the polyanionic pnictide units against Peierls distortions. The hypervalent bonding in the Bi chains is reflected in a rather long Bi—Bi distance of 3.2264 (4) Å and a typical pattern of bonding and antibonding interactions, as revealed by electronic structure calculations.

New quaternary selenides Tl4Sb8Sn5Se24 and Tl5Sb2Sn4Se14−x (x=0.5)

2020 ◽  
Vol 235 (3) ◽  
pp. 59-68
Author(s):  
Ihor Barchiy ◽  
Marian Sabov ◽  
Volodymyr Pavlyuk ◽  
Andrij Stetskiv ◽  
Bernard Marciniak ◽  
...  
Keyword(s):  
Band Structure ◽  
Structural Characterization ◽  
Structure Type ◽  
Crystallographic Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Band Structure Calculations ◽  
Tetragonal Unit Cell ◽  
Structure Calculations ◽  
Semiconductor Properties

AbstractSynthesis, structural characterization and chemical bonding peculiarities of two new quaternary selenides of the Tl4Sb8Sn5Se24 and Tl5Sb2Sn4Se14−x (x = 0.5) are reported. The crystal structures of these compounds were determined by single crystal X-ray diffraction analysis. The Tl4Sb8Sn5Se24 phase is a new structure type and crystallizes in the triclinic P 1̅ space group (a = 7.9061(13) Å, b = 13.9035(16) Å, c = 21.4665(17) Å, α = 80.058(8)°, β = 84.727(10)°, γ = 73.542(12)°, wR2 = 0.0258, 8200 F2 values, 373 variables). The Tl5Sb2Sn4Se14−x (x = 0.5) phase represents a new structure type with a tetragonal unit cell (P 4/mbm, a = 8.1570(10) Å, c = 21.946(3) Å, wR2 = 0.0346, 1953 F2 values, 44 variables). Crystallographic analysis together with linear muffin-tin orbital band structure calculations reveals that both structures we conform to the concept of Zintl-Klemm and exhibit semiconductor properties.

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