The crystal structure of niobium monoxide

Bowman, A. L.; Wallace, T.C.; Yarnell, J. L.; Wenzel, R. G.

doi:10.1107/s0365110x66004043

Cited by 103 publications

(61 citation statements)

References 1 publication

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“…[79] Also in NbO the d 3 Nb II ions have a perfectly square planar geometry. [80] We note that d 3 compounds of first-row transition metals (V and Cr) and of Mo [81] appear in the high-spin configuration (magnetic moments $ 3.8 m B ), whereas those of third row metals (Re and Os) have a low-spin configuration with one unpaired electron (magnetic moments $ 1.2 m B ); however, there seems to be no correlation between the spin state and the structural choice.…”

Section: Distribution Of Experimental Tetracoordinate Structuresmentioning

confidence: 96%

Mapping the Stereochemistry and Symmetry of Tetracoordinate Transition‐Metal Complexes

Cirera

Alemany

Álvarez

2003

Chemistry A European J

193

203

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A continuous shape and symmetry study of tetracoordinate transition-metal complexes is presented, in an attempt to provide a systematic description of the stereochemistry of the metal coordination sphere in this important family of compounds. A tetrahedron/square-planar symmetry map has been developed, the main distortion paths of the ideal geometries are presented, and the applicability of a sawhorse shape measure is discussed. More than 13,000 structural data sets have been analyzed and the corresponding stereochemistries assigned from the values of their tetrahedral and square-planar symmetry measures. A good number of structures that are quite distant from the two ideal geometries can be adequately described as snapshots along the spread pathway for their interconversion, making use of the corresponding path deviation function. Further analysis of the structural data by metal electron configuration or by the denticity and conformation of the ligands provide general rules to describe the stereochemical preferences of tetracoordinate transition metal centers.

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Section: Distribution Of Experimental Tetracoordinate Structuresmentioning

confidence: 96%

Mapping the Stereochemistry and Symmetry of Tetracoordinate Transition‐Metal Complexes

Cirera

Alemany

Álvarez

2003

Chemistry A European J

193

203

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“…Our theoretical values for the hypothetical B1 and actual NbO structure types of NbO compound are 4.40Å and 4.18Å, 14 respectively, while the experimental value for NbO is 4.21Å. 2 That is, the calculated reduction in the lattice constant of NbN as the structure is changed from B1 to NbO is very similar to that of the NbO compound. Therefore, from both lattice constant values and energetic considerations, our total energy calculations strongly suggest that the crystal structure for the recently discovered superconducting cubic phase of NbN is not isomorphic to the NbO structure type.…”

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confidence: 59%

Polymorphism and metastability in NbN: Structural predictions from first principles

Öğüt

Rabe

1995

Phys. Rev. B

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We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting phase with a T c of 16.4 K, reported to have the NbO structure type. Results of total energy calculations show that it is in fact energetically unfavorable for NbN to form in this cubic structure, and its predicted theoretical lattice constant is significantly smaller than the experimental value.Various approaches to the identification of an alternative structure are discussed. In preliminary investigations, we have found two new structures that are energetically more favorable than the NbO structure.61.50.Lt, 74.70.Ad Typeset using REVT E X 1

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“…As shown in Table 1, the difference between the calculated and experimental values [18] for E coh lies within 0.5 eV, except for NbO [19]. Thus, the present calculation is performed in a reasonable manner.…”

Section: Cohesive Energy For Binary Metal Oxidesmentioning

confidence: 74%

Atomization energy approach to the quantitative evaluation of catalytic activities of metal oxides during dehydrogenation of MgH2

Hirate

Morinaga

Yukawa

et al. 2011

Journal of Alloys and Compounds

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The crystal structure of niobium monoxide

Cited by 103 publications

References 1 publication

Mapping the Stereochemistry and Symmetry of Tetracoordinate Transition‐Metal Complexes

Mapping the Stereochemistry and Symmetry of Tetracoordinate Transition‐Metal Complexes

Polymorphism and metastability in NbN: Structural predictions from first principles

Atomization energy approach to the quantitative evaluation of catalytic activities of metal oxides during dehydrogenation of MgH2

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