Transmissionsoptimierte Einkristallstrukturbestimmung und elektronische Struktur von Bi3Ni / Transmission-Optimized Single-Crystal Structure Determination and Electronic Structure of Bi3Ni

2006 ◽  
Vol 61 (7) ◽  
pp. 785-791 ◽  
Author(s):  
Michael Ruck ◽  
Tilo Söhnel
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Electronic Band Structure ◽  
Structural Fragment ◽  
X Ray Diffraction ◽  
Electronic Band ◽  
Interatomic Distances ◽  
X Ray ◽  
Absorption Correction ◽  
Trigonal Prismatic Coordination

Crystals of Bi3Ni were synthesized using iodine as mineralizer. X-ray diffraction on a single-crystal including transmission-optimized measurement and optimized absorption correction (μ(Mo-Kα) = 1302 cm−1) results in a structure model (Pnma; a = 887.96(7), b = 409.97(3), c = 1147.8(1) pm) with significant deviations in interatomic distances compared with previous data from X-ray and neutron investigations. From quantum chemical calculations and from the structural chemistry of the subhalides related to Bi3Ni the chemical structure of the intermetallic compound can be derived. In the crystal structure the Ni atoms have a capped trigonal prismatic coordination of Bi atoms with strong bonds Ni-Bi and Ni-Ni. The prisms constitute rods 1∞ [NiBi1/1Bi6/3] by sharing the non-capped square faces. The bonding between the intermetallic rods is clearly weaker than inside them, leading to a preservation of this structural fragment in the subhalides of Bi3Ni. In accordance with the low temperature superconductivity of the compound, its electronic band structure shows steep and flat bands at the Fermi level. DFT and ELF calculations reveal a separation of delocalized conduction electrons inside the prism rods and largely localized valence electrons between them.

Single-Crystal X-Ray Diffraction and Electronic Band Structure Studies of PdTeI

1998 ◽  
Vol 137 (2) ◽  
pp. 206-210 ◽  
Author(s):  
D.-K. Seo ◽  
M.-H. Whangbo ◽  
K. Neininger ◽  
G. Thiele
Keyword(s):  
Band Structure ◽  
Single Crystal ◽  
Electronic Band Structure ◽  
X Ray Diffraction ◽  
Electronic Band ◽  
X Ray

Crystal Structure of Alloxan Monohydrate: A Redetermination

1989 ◽  
Vol 42 (10) ◽  
pp. 1795 ◽  
Author(s):  
JM Harrowfield ◽  
BW Skelton ◽  
AA Soudi ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
X Ray Diffraction ◽  
Interatomic Distances ◽  
Full Matrix ◽  
X Ray ◽  
Alloxan Monohydrate ◽  
Long Chain

The structure of the title compound, C4H4N2O5, has been redetermined by single-crystal X-ray diffraction methods at c. 295 K. Crystals are triclinic, P1, a 8.217(2), b 6.809(2), c 5.765(4) �, α 66.49(3),β 81.87(3), γ 74.35(2)�, Z= 2; the structure was refined by full-matrix least squares to a residual of 0.042 for 2190 independent 'observed' reflections, typical non-hydrogen interatomic distances being determined with estimated standard deviations of 0.001 �. Together with the recent precise redetermination of the structure of alloxan , these results allow comparison of the geometries of essentially planar polycarbonyl (-hydrate) arrays with those of long-chain arrays previously recorded.

Synthese und Kristallstruktur von Bis(o-aminobenzonitril)-diquecksilber(I)-dinitrat / Synthesis and Crystal Structure of Bis(o-aminobenzonitrile)dimercury(I)-dinitrate

1991 ◽  
Vol 46 (12) ◽  
pp. 1684-1688 ◽  
Author(s):  
Klaus Brodersen ◽  
Jürgen Hofmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Amino Nitrogen ◽  
Chain Structure ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Absorption Correction

[Hg2(o-NH2C6H4CN)2](NO3)2 is formed by the reaction of o-aminobenzonitrile with dimercury(I)-dinitrate in methanol. It crystallizes in the monoclinic space group P 2/c with a = 8.6819(5)Å, b = 5.3696(6)Å, c = 19.7645(8)Å, β = 95.138(12)° and Ζ = 2. The crystal structure has been determined by single crystal X-ray diffraction with applied gaussian absorption correction and refined to an Rw-value of 0.027.The Hg22+-ion is coordinated to both amino nitrogen atoms. Strong hydrogen bonds and bridging nitrate ions lead to chain structure.

scholarly journals Hydroflux syntheses and crystal structures of hydrogarnets Ba3[RE(OH)6]2 (RE = Sc, Y, Ho–Lu)

2020 ◽  
Vol 75 (11) ◽  
pp. 951-957
Author(s):  
Ralf Albrecht ◽  
Florian Graßme ◽  
Thomas Doert ◽  
Michael Ruck
Keyword(s):  
Crystal Structure ◽  
Rare Earth ◽  
Single Crystal ◽  
Crystal Structures ◽  
Crystal Structure Data ◽  
X Ray Diffraction ◽  
Interatomic Distances ◽  
Space Group ◽  
X Ray ◽  
Rhombic Dodecahedra

AbstractColorless crystals of the barium rare earth hydrogarnets Ba3[RE(OH)6]2 (RE = Sc, Y, Ho–Lu) were synthesized under hydroflux conditions with KOH at about T = 200 °C starting from the respective RE2O3 and Ba (NO3)2. Single-crystal X-ray diffraction analysis on these distorted rhombic dodecahedra revealed the cubic space group Ia$‾{3}$d (no. 230). The crystal structures of the hydrogarnets Ba3[RE(OH)6]2 are discussed and compared with those of other hydrogarnets. The occurrence of additional reflections, which do not fulfill the reflection conditions of Ia$‾{3}$d, is analyzed and described by Renninger or λ/2 effects. A correlation is established between the space group adopted by a hydrogarnet and characteristic interatomic distances. In addition, single-crystal structure data of the strontium indium hydrogarnet Sr3[In(OH)6]2 are provided.

Crystal structure of an inclusion complex between chiral monoaza-15-crown-5 and S(–)-1-phenyl-ethyl ammonium percholorate

2003 ◽  
Vol 218 (5) ◽  
Author(s):  
Süheyla Özbey ◽  
F. B. Kaynak ◽  
M. Toğrul ◽  
N. Demirel ◽  
H. Hoşgören
Keyword(s):  
Crystal Structure ◽  
Inclusion Complex ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Type

AbstractA new type of inclusion complex, S(–)-1 phenyl ethyl ammonium percholorate complex of R-(–)-2-ethyl - N - benzyl - 4, 7, 10, 13 - tetraoxa -1- azacyclopentadecane, has been prepared and studied by NMR, IR and single crystal X-ray diffraction techniques. The compound crystallizes in space group

scholarly journals An investigation of polyhedral deformation in two mixed-metal diarsenates: SrZnAs2O7and BaCuAs2O7

2015 ◽  
Vol 71 (4) ◽  
pp. 330-337 ◽  
Author(s):  
Sabina Kovač ◽  
Ljiljana Karanović ◽  
Tamara Đorđević
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
General Formula ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
X Ray ◽  
Open Framework ◽  
Geometrical Characteristics ◽  
Barium Copper

Two isostructural diarsenates, SrZnAs2O7(strontium zinc diarsenate), (I), and BaCuAs2O7[barium copper(II) diarsenate], (II), have been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction. The three-dimensional open-framework crystal structure consists of corner-sharingM2O5(M2 = Zn or Cu) square pyramids and diarsenate (As2O7) groups. Each As2O7group shares its five corners with five differentM2O5square pyramids. The resulting framework delimits two types of tunnels aligned parallel to the [010] and [100] directions where the large divalent nine-coordinatedM1 (M1 = Sr or Ba) cations are located. The geometrical characteristics of theM1O9,M2O5and As2O7groups of known isostructural diarsenates, adopting the general formulaM1IIM2IIAs2O7(M1II= Sr, Ba, Pb;M2II= Mg, Co, Cu, Zn) and crystallizing in the space groupP21/n, are presented and discussed.

scholarly journals Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses

Minerals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 272
Author(s):  
Seungyeol Lee ◽  
Huifang Xu ◽  
Hongwu Xu ◽  
Joerg Neuefeind
Keyword(s):  
Crystal Structure ◽  
Distribution Function ◽  
Single Crystal ◽  
Pair Distribution Function ◽  
Atomic Displacement ◽  
Single Crystal Xrd ◽  
X Ray Diffraction ◽  
X Ray ◽  
Neutron Pair ◽  
Atomic Displacement Parameters

The crystal structure of moganite from the Mogán formation on Gran Canaria has been re-investigated using high-resolution synchrotron X-ray diffraction (XRD) and X-ray/neutron pair distribution function (PDF) analyses. Our study for the first time reports the anisotropic atomic displacement parameters (ADPs) of a natural moganite. Rietveld analysis of synchrotron XRD data determined the crystal structure of moganite with the space group I2/a. The refined unit-cell parameters are a = 8.7363(8), b = 4.8688(5), c = 10.7203(9) Å, and β = 90.212(4)°. The ADPs of Si and O in moganite were obtained from X-ray and neutron PDF analyses. The shapes and orientations of the anisotropic ellipsoids determined from X-ray and neutron measurements are similar. The anisotropic ellipsoids for O extend along planes perpendicular to the Si-Si axis of corner-sharing SiO4 tetrahedra, suggesting precession-like movement. Neutron PDF result confirms the occurrence of OH over some of the tetrahedral sites. We postulate that moganite nanomineral is stable with respect to quartz in hypersaline water. The ADPs of moganite show a similar trend as those of quartz determined by single-crystal XRD. In short, the combined methods can provide high-quality structural parameters of moganite nanomineral, including its ADPs and extra OH position at the surface. This approach can be used as an alternative means for solving the structures of crystals that are not large enough for single-crystal XRD measurements, such as fine-grained and nanocrystalline minerals formed in various geological environments.

Single-crystal investigation of Ce5AgxGe4−x (x = 0.1−1.08) with Sm5Ge4 type

2020 ◽  
Vol 75 (8) ◽  
pp. 765-768
Author(s):  
Bohdana Belan ◽  
Dorota Kowalska ◽  
Mariya Dzevenko ◽  
Mykola Manyako ◽  
Roman Gladyshevskii
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Binary Compound ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

AbstractThe crystal structure of the phase Ce5AgxGe4−x (x = 0.1−1.08) has been determined using single-crystal X-ray diffraction data for Ce5Ag0.1Ge3.9. This phase is isotypic with Sm5Ge4: space group Pnma (No. 62), Pearson code oP36, Z = 4, a = 7.9632(2), b = 15.2693(5), c = 8.0803(2) Å; R1 = 0.0261, wR2 = 0.0460, 1428 F2 values and 48 variables. The two crystallographic positions 8d and 4c show Ge/Ag mixing, leading to a slight increase in the lattice parameters as compared to those of the pure binary compound Ce5Ge4.

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