Electronic and crystal structure of bi-intercalated titanium diselenide CuxNiyTiSe2

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

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

Zeitschrift für Naturforschung B ◽

10.1515/znb-2001-0709 ◽

2001 ◽

Vol 56 (7) ◽

pp. 620-625 ◽

Cited By ~ 2

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.

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Crystal and electronic structure, N–H⋯N and C–H⋯O interactions in novel spiro-[chroman-chromene]-carboxylate

Acta Chimica Slovaca ◽

10.1515/acs-2017-0013 ◽

2017 ◽

Vol 10 (1) ◽

pp. 74-78

Author(s):

Viktor Vrábel ◽

Július Sivý ◽

Ľubomír Švorc ◽

Jan Světlík ◽

Šafař Peter

Keyword(s):

Crystal Structure ◽

Electronic Structure ◽

Hydrogen Bonds ◽

Benzene Ring ◽

Chair Conformation ◽

Heterocyclic Ring ◽

Intramolecular Interactions ◽

Two Dimensional ◽

Dimensional Network ◽

Crystal And Electronic Structure

Abstract We report here the structure of new spiro-derivative, namely methyl (2R,4R)-4-(5-methylthiazol- 2-ylamino)spiro[chroman-2,2’-chromene]-3’-carboxylate, C23H20N2O4S, which crystallizes as racemate in the space group P-1. In this compound, the chromanone moiety consists of a benzene ring fused with a sixmembered heterocyclic ring which adopts a distorted half-chair conformation. The molecules are linked by a combination of N–H⋯N hydrogen bonds and weak C–H⋯O, C-H⋯S, C-H⋯π, inter- and intramolecular interactions resulting in a two-dimensional network in the crystal structure.

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Crystal structure predictions: the crystal and electronic structure of Zr1−δV1+δAs

Journal of Solid State Chemistry ◽

10.1016/s0022-4596(02)00030-0 ◽

2002 ◽

Vol 169 (1) ◽

pp. 96-102 ◽

Cited By ~ 5

Author(s):

Enkhtsetseg Dashjav ◽

Chi-Shen Lee ◽

Holger Kleinke

Keyword(s):

Crystal Structure ◽

Electronic Structure ◽

Crystal And Electronic Structure

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Specific features of the electronic and crystal structure of CuxZrSe2 (0 < x ≤ 0.3)

Journal of Materials Chemistry C ◽

10.1039/d0tc01884h ◽

2020 ◽

Vol 8 (24) ◽

pp. 8290-8304

Author(s):

A. S. Shkvarin ◽

A. I. Merentsov ◽

Yu. M. Yarmoshenko ◽

M. S. Postnikov ◽

E. G. Shkvarina ◽

...

Keyword(s):

Crystal Structure ◽

Magnetic Susceptibility ◽

Electronic Structure ◽

Optical Absorption ◽

Copper Concentration ◽

Transmission Spectra ◽

Temperature Dependences ◽

Crystal And Electronic Structure

Crystal and electronic structure, optical absorption and transmission spectra, temperature dependences of conductivity and magnetic susceptibility were studied for copper intercalated ZrSe2 in the copper concentration range of 0 ≤ x ≤ 0.3.

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Crystallographic characterization of a novel spiro-[chroman-chromene]-carboxylate

Acta Chimica Slovaca ◽

10.1515/acs-2017-0028 ◽

2017 ◽

Vol 10 (2) ◽

pp. 170-174

Author(s):

Viktor Vrábel ◽

Július Sivý ◽

Ľubomír Švorc ◽

Jan Světlík ◽

Štefan Marchalín

Keyword(s):

Crystal Structure ◽

Electronic Structure ◽

Hydrogen Bonds ◽

Molecular Interactions ◽

Chair Conformation ◽

Heterocyclic Ring ◽

Two Dimensional ◽

Dimensional Network ◽

Crystal And Electronic Structure

AbstractWe report here the crystal and electronic structure of a new spiro-derivative, namely methyl (2R,4S)- 4-(benzothiazol-2-ylamino)-8,8´-dimethoxyspiro[chroman-2,2´-chromene]-3´-carboxylate (I), C28H24N2O6S, which crystallizes as racemate in the space group C2/c. In this compound, the chromanone moiety consists of a benzene ring fused with a six-membered heterocyclic ring which adopts a distorted half-chair conformation. The molecules are linked by a combination of N-H∙∙∙N hydrogen bonds and weak C-H∙∙∙O, C-H∙∙∙S, C-H∙∙∙ π, inter- and intra-molecular interactions resulting in a two-dimensional network in the crystal structure.

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Structural/Property Relationships for Optical Materials

MRS Proceedings ◽

10.1557/proc-329-215 ◽

1993 ◽

Vol 329 ◽

Author(s):

Vivien D.

Keyword(s):

Crystal Structure ◽

Optical Properties ◽

Electronic Structure ◽

Chemical Composition ◽

Field Strength ◽

Optical Materials ◽

Site Occupancy ◽

Laser Materials ◽

Crystal Field Strength ◽

The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

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