HTiO oder TiB<sub>2</sub>?? – eine Korrektur

Möhr, S.; Müller‐Buschbaum, Hk.; Grin, Yu.; Schnering, H. G. Von

doi:10.1002/zaac.19966220618

Cited by 19 publications

(6 citation statements)

References 2 publications

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“…Parameters of the TiB, TiB 2 , and Ti 3 B 4 structures determined at the ground state are summarized in Table 1, along with the available experimental data for comparison. In general, the calculated structural parameters of the Ti-B compounds remain in very good agreement with results of the previous experiments [26][27][28]. Therefore, our theoretical bond lengths between boron atoms (B-B), titanium and boron atoms (Ti-B), and between titanium atoms (Ti-Ti), which are collected in Table 2, closely correspond to those observed in experimental studies.…”

Section: Resultssupporting

confidence: 89%

“…Typical X-ray diffraction spectra of commercial powder and bulk samples of TiB 2 are shown in Figure 3. The XRD patterns of powder and target TiB 2 are very similar to each other and the Rietveld analysis confirms that the samples contain titanium diboride as a majority phase with the lattice constants powder = 3.0178Å, powder = 3.2160Å, target = 3.0324Å, and target = 3.2345Å which correspond to other experimental studies [27] ( = 3.0292Å and = 3.2284Å).…”

Section: Resultssupporting

confidence: 82%

“…Titanium diboride (TiB 2 ) has hexagonal, layered structure of AlB 2 -type (space group 6/ , no. 191) with Ti and B atoms located, respectively, at (1 ) and (2 ) Wyckoff positions [27]. The primitive unit cell of TiB 2 consists of 3 atoms (1 formula unit).…”

Section: Resultsmentioning

confidence: 99%

“…Structural parameters of TiB, TiB 2 , and Ti 3 B 4 determined at the ground state and from experiments[26][27][28].…”

mentioning

confidence: 99%

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Vibrational Spectroscopy of Binary Titanium Borides: First-Principles and Experimental Studies

Wdowik

Twardowska

Rajchel

2017

Advances in Condensed Matter Physics

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Vibrational dynamics of binary titanium borides is studied from first-principles. Polarized and unpolarized Raman spectra of TiB, TiB2, and Ti3B4 are reported along with the experimental spectra of commercial powder and bulk TiB2 containing less than 1 wt.% of impurity phases. The X-ray diffraction spectroscopy, applied for phase composition examination of both bulk and powder materials, identifies only the TiB2 phase. The simulated Raman spectra together with literature data support interpretation and refinement of experimental spectra which reveal components arising from titanium dioxide (TiO2) and amorphous boron carbide (B4C) impurity phases as well as graphitic carbon. These contaminations are the by-products of synthesis, consolidation, and sintering aids employed to fabricate powder and bulk titanium diboride.

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Section: Resultssupporting

confidence: 89%

Section: Resultssupporting

confidence: 82%

Section: Resultsmentioning

confidence: 99%

“…Structural parameters of TiB, TiB 2 , and Ti 3 B 4 determined at the ground state and from experiments[26][27][28].…”

mentioning

confidence: 99%

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Vibrational Spectroscopy of Binary Titanium Borides: First-Principles and Experimental Studies

Wdowik

Twardowska

Rajchel

2017

Advances in Condensed Matter Physics

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“…According to the theoretical concepts the metal atoms donate a part of their valence electrons to boron atoms and these electrons are used to form bonds in the hexagonal network 6–10. The diffraction pattern of TiB 2 has characteristic features, which allow to interpret it at the first glance as one of TiO 11. A few studies deal with the experimental ED in TiB 2 .…”

Section: Introductionmentioning

confidence: 99%

Experimental QTAIM Analysis of the Electron Density in TiB₂

Terlan

Akselrud

Баранов

et al. 2013

Zeitschrift anorg allge chemie

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Topological aspects of the experimental electron density in TiB 2 reconstructed on base of the multipole model are obtained from high-resolution single-crystal X-ray diffraction data. The features of electron density are compared with quantum chemical calculations and analysed in terms of Quantum Theory of Atoms in Molecules for the interpretation of atomic interactions. In spite of some differences in the Laplacian, both experimental and calculated density confirmed two main bonding interactions. The B-B bond critical point suggests a * Prof. Yu. Grin

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A Position‐Space View on Chemical Bonding in Metal Diborides with AlB₂Type of Crystal Structure

Wagner

Баранов

Grin

et al. 2013

Zeitschrift anorg allge chemie

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On the basis of QTAIM and ELI-D partitioning of position space two-and three-center delocalization indices were calculated for fifteen MB 2 phases with the crystal structure of AlB 2 type. The bonding picture in main-group metal diborides is closest related to graphite with dominant covalent B-B bonding, albeit with lower effective bond order. For MgB 2 an exceptionally large distant electron sharing was found. Transition-metal diborides display smaller effective bond orders B-B but higher effective bond orders TM-B and TM-TM than main-2025 group metal diborides. The large chemical flexibility of this structure type is caused by counterbalancing effects of B-B bonding vs. M-B and M-M bonding. Different three-center fluctuation channels of bonds B-B are found for main-group and transition-metal diborides, namely B-B-B for the former and B-B-M for the latter. With the technique of ELI-D/QTAIM intersection the increasing importance of B 2 Ǟ4M bond charge fluctuations along each row of the periodic table can be recovered already at the topological level of analysis. a) Magnetic; Q eff (X): QTAIM charge of atom X, σ 2 (X): fluctuation of QTAIM basin population of atom X, d ab (X-Y): shortest interatomic distance /Å between atoms X and Y in the crystallographic ab plane, d c (X-Y): shortest interatomic distance /Å between atoms X and Y in c direction, δ ab (X,Y): DI value corresponding to d ab (X-Y), δ c (X,Y): DI value corresponding to d c (X-Y).

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HTiO oder TiB₂?? – eine Korrektur

Abstract: Eine erneute Untersuchung der Einkristalle von „HTiO”︁ und der Vergleich mit Messungen an TiB2‐Kristallen hat gezeigt, daß es sich bei „HTiO”︁ um Titandiborid handelte.

Cited by 19 publications

References 2 publications

Vibrational Spectroscopy of Binary Titanium Borides: First-Principles and Experimental Studies

Vibrational Spectroscopy of Binary Titanium Borides: First-Principles and Experimental Studies

Experimental QTAIM Analysis of the Electron Density in TiB₂

A Position‐Space View on Chemical Bonding in Metal Diborides with AlB₂Type of Crystal Structure

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HTiO oder TiB2?? – eine Korrektur

Abstract: Eine erneute Untersuchung der Einkristalle von „HTiO”︁ und der Vergleich mit Messungen an TiB2‐Kristallen hat gezeigt, daß es sich bei „HTiO”︁ um Titandiborid handelte.

Cited by 19 publications

References 2 publications

Vibrational Spectroscopy of Binary Titanium Borides: First-Principles and Experimental Studies

Vibrational Spectroscopy of Binary Titanium Borides: First-Principles and Experimental Studies

Experimental QTAIM Analysis of the Electron Density in TiB2

A Position‐Space View on Chemical Bonding in Metal Diborides with AlB2Type of Crystal Structure

Contact Info

Product

Resources

About

HTiO oder TiB₂?? – eine Korrektur

Experimental QTAIM Analysis of the Electron Density in TiB₂

A Position‐Space View on Chemical Bonding in Metal Diborides with AlB₂Type of Crystal Structure