Struktureigenschaften der Phosphoroxide im festen Aggregatzustand

Jansen, Martin; Voss, Marlen; Deiseroth, H. J.

doi:10.1002/ange.19810931127

Cited by 25 publications

(16 citation statements)

References 9 publications

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“…However, the current force field shows smaller lattice parameters for P 2 O 3 (−14%) than the referenced model (1%). Consequently, the density of this oxide is 46% higher than that in the literature, while there is only −2% from Shin’s ReaxFF. For P 4 O 7 , both ReaxFFs show an excellent prediction with the respective errors of lattice constants within 2% and 1% for current ReaxFF and the referenced one.…”

Section: Resultscontrasting

confidence: 56%

“… e Data calculated using ReaxFF by Aryanpour et al f Experimental data by Aruja et al g Experimental data by Wyckoff et al h Experimental data by Klein et al i Experimental data by Carter et al j Experimental data by Zintl et al k Data calculated using ReaxFF by Kim et al l Experimental data by Simon et al m Experimental data by Lange et al n Experimental data Stachel et al o Experimental data by Jansen et al p Experimental data by Jost et al q Data calculated using ReaxFF by Shin et al r Experimental data by Jost …”

Section: Resultsmentioning

confidence: 99%

“… j Experimental data by Zintl et al k Data calculated using ReaxFF by Kim et al l Experimental data by Simon et al m Experimental data by Lange et al n Experimental data by Stachel et al o Experimental data by Jansen et al p Experimental data by Jost et al q Data calculated using ReaxFF by Shin et al r Experimental data by Jost …”

Section: Resultsmentioning

confidence: 99%

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Reactive Molecular Dynamics Study of Hierarchical Tribochemical Lubricant Films at Elevated Temperatures

Tieu

et al. 2020

ACS Appl. Nano Mater.

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We have developed a reactive force field (ReaxFF), which is able to reproduce accurately the physical and chemical properties of a comprehensive Fe/Na/P/O system. This ReaxFF was trained systematically using a large number of quantum data of relative energy, heat of formation, partial charges, bulk modulus, and crystal cell parameters of binary, ternary, and quaternary oxides using a robust parallel and multiparameter optimization of genetic algorithm (GA) to achieve the global optimization. The results indicated a substantial improvement upon previous ReaxFFs for systems of Fe x O y , Na x O y , and P x O y crystals. Moreover, an excellent prediction of molecular, electronic, and chemical properties of inorganic alkali polyphosphate (IAP) was found at low and elevated temperatures. An application of this developed ReaxFF in thin film lubrication of IAP confined between hematite surfaces showed a good agreement with experiments which showed that sodium played a vital role at IAP−hematite interfaces. The tribological performance of the sliding interface has been improved due to the formation of a hierarchical structure of the tribofilm.

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Section: Resultscontrasting

confidence: 56%

Section: Resultsmentioning

confidence: 99%

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Reactive Molecular Dynamics Study of Hierarchical Tribochemical Lubricant Films at Elevated Temperatures

Tieu

et al. 2020

ACS Appl. Nano Mater.

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“…For phosphorus, ®ve oxides are known, i.e. P 4 O 6 (Jansen et al, 1981), P 4 O 7 (Jost & Schneider, 1981;Moebs & Jansen, 1984), P 4 O 8 (Beagley et al, 1969;Jansen & Strojek, 1997), P 4 O 9 (Jost, 1964;Beagley et al, 1967;Lueer & Jansen, 1991) and P 4 O 10 (Cruickshank, 1964;Arbib et al, 1996). One unique phase is known for all of them except P 4 O 10 , of which three phases have been reported.…”

Section: Binary Oxides Of Main-group Elementsmentioning

confidence: 99%

The Zintl–Klemm concept applied to cations in oxides. I. The structures of ternary aluminates

Santamarı́a-Pérez¹,

Vegas²

2003

Acta Crystallogr B Struct Sci

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The structures of 94 ternary aluminates are reinterpreted on the basis of the Zintl±Klemm concept and Pearson's generalized octet rule. In aluminates of highly electropositive metals such as alkali, alkaline-earth and rare-earth metals, the Al atoms form three-dimensional skeleta which can be interpreted as if the Al atoms were behaving as Zintl polyanions, adopting the structure of either main-group elements or Zintl polyanions showing the same connectivity. The O atoms are then located close to both the hypothetical two-electron bonds and the lone pairs, giving rise to a tetrahedral coordination. When more electronegative elements, such as W or Si, are present in the compound, the electron transfer towards the Al atoms does not take place. In this case, aluminium behaves as a base, transferring its electrons to the more electronegative atoms and the coordination sphere of aluminium becomes octahedral. In some compounds the Al atoms clearly show amphoteric character so that some Al atoms act as donors (bases) and hence are octahedrally coordinated, whereas others behave as acceptors (acids), adopting a tetrahedral coordination. From this it is concluded that the coordination sphere of aluminium is not a function of the ionic radius of the Al 3+ cations, but it depends on the nature of the other cations accompanying them in the structure. The networks formed by these aluminates are, in many instances, similar to those of the binary oxides of the main-group elements. For this reason, a systematic survey of these oxides is also reported. Compounds such as stuffed cristobalites and trydimites and also perovskites are examples of this new interpretation. Perovskites are then reinterpreted as a stuffed pseudo-TeO 3 structure. Other families of compounds such as silicates and phosphates are susceptible to a similar interpretation. This study provides additional examples of how cations recognize themselves in spite of being embedded in an oxygen matrix.

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“…Closely related structures are observed in species where some or all of the P atoms bear additional terminal substituents such as --O or --S, e.g. P407 (Jansen & Voss, 1981;Jost & Schneider, 1981), P409 (Jansen & Lfier, 1991), P40~o (jansen & Lfier, 1986, P406 S (Frick, Jansen, Bruna & Peyerimhoff, 1991), and P40654 (Mijlhoff, Portheine & Romers, 1967).…”

Section: Commentmentioning

confidence: 96%

9,9,10,10-Tetrafluoro-1,3,5,7-tetrathio-2,4,6,8-tetraaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.13,7]decane, P4O4(CF2)2S4: a cage structure related to P4O6

Jones¹,

Weinkauf²

1993

Acta Crystallogr C

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The title structure is formally derived from the P406 cage structure by sulfuration of the P atoms (as in the known structure P40654) and replacement of two bridging O atoms by CF2 groups. The molecule possesses crystallographic twofold symmetry. The main effect of introducing the CF2 groups is to widen the remaining P--O--P angles and shorten the P--O bonds; the P---C bonds are longer than the P--O bonds and the P--C~P angles narrower than the P--O--P angles.Despite the apparent suitability of cage structures for rigid-body libration corrections, Rlib (Schomaker & Trueblood, 1968) was high (0.11), perhaps because of the CF2 groups, and the associated bond-length corrections of 0.003-0.004 A may not be reliable. We prefer to discuss uncorrected bond lengths.

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Struktureigenschaften der Phosphoroxide im festen Aggregatzustand

Cited by 25 publications

References 9 publications

Reactive Molecular Dynamics Study of Hierarchical Tribochemical Lubricant Films at Elevated Temperatures

Reactive Molecular Dynamics Study of Hierarchical Tribochemical Lubricant Films at Elevated Temperatures

The Zintl–Klemm concept applied to cations in oxides. I. The structures of ternary aluminates

9,9,10,10-Tetrafluoro-1,3,5,7-tetrathio-2,4,6,8-tetraaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.13,7]decane, P4O4(CF2)2S4: a cage structure related to P4O6

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