Crystal Structure of Potassium Ozonide

Azároff, Leonid V.; Corvin, I.

doi:10.1073/pnas.49.1.1

Cited by 19 publications

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“…As for the bond distance in KO, there exists no experimental estimate for the gas-phase structure of KO 3 . In crystalline KO 3 , the K−O distance has been found to be 2.70 Å . We can compare with LiO 3 , which has been studied theoretically previously, giving a Li−O bond distance between 2.21 and 2.24 Å.…”

Section: Resultssupporting

confidence: 60%

“…In crystalline KO 3 , the K-O distance has been found to be 2.70 Å. 28 We can compare with LiO 3 , which has been studied theoretically previously, giving a Li-O bond distance between 2.21 and 2.24 Å. Because potassium has a more electropositive character and its ion has a larger radius, the K-O bond distance should be longer, which we indeed find is the case; r(K-O) is calculated to be 2.46 Å.…”

Section: Resultsmentioning

confidence: 96%

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Quantum Chemical Study on the Decomposition of N₂O with O^-, O₂^-, and O₃^-

Karlsen¹,

Pettersson²

2003

J. Phys. Chem. A

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High-level quantum chemical calculations have been performed on the decomposition reactions of N2O with cation-stabilized oxygen species (O-, O2 -, and O3 -), which compose a model catalytic cycle where O2 - is regenerated. The calculated results show that O- and O3 - can be expected to be the most active species in the N2O decomposition process, with activation barriers at the multiconfigurational second-order perturbation level (CASPT2) of 29.5 and 32.5 kcal/mol, respectively. The calculated activation barrier for N2O decomposition through reaction with O2 - is 40.8 kcal/mol. Comparison with experiments involving these species on metal-oxide substrates indicates the role of the ionic surface to reduce the barriers.

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Section: Resultssupporting

confidence: 60%

Section: Resultsmentioning

confidence: 96%

Quantum Chemical Study on the Decomposition of N₂O with O^-, O₂^-, and O₃^-

Karlsen¹,

Pettersson²

2003

J. Phys. Chem. A

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“…Erst in jüngster Zeit wurden die Alkalimetallsuboxide aufgeklärt [11]. Am wenigsten zuverlässig ist man gegenwärtig über die Alkalimetallozonide informiert, obwohl es auch hier in der Vergangenheit nicht.an Anstrengungen gefehlt hat, die Natur dieser Verbindungen aufzuklären [12][13][14][15][16][17][18][19][20][21][22][23].…”

Section: Die Erforschung Der Alkalimetalloxide Hat -In Anbetracht Ihrunclassified

Über Rubidiumozonid. Reindarstellung und Kristallstruktur

Schnick

Jansen

1986

Zeitschrift anorg allge chemie

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Es wird ein verbessertes Darstellungsverfahren für Rubidiumozonid mitgeteilt, das über die Ozonisierung des Hyperoxides bei Raumtemperatur und anschließende Anreicherung durch Extraktion mit flüssigem Ammoniak erstmals RbO3 in einkristalliner Form und in präparativen Mengen (1–5 g) zugänglich macht. Die Röntgenstrukturanalyse (P21/c; a = 645,2(3), b = 602,2(3), c = 876,3(3) pm, ß = 122,34(2)°; −20°C; MoKα; 2640 Diffraktometerdaten; Rw = 2,6%) sichert die vermutete Konstitution des Anions O3−, das innerhalb der Fehlergrenzen die Punktsymmetrie C2v aufweist mit d(OO) = 133,6(9) pm und einem Bindungswinkel von 113,7(7)°. Hinsichtlich der Packung von Kationen und Anionen besteht eine enge Beziehung zur CsCl‐Struktur.

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“…The crystal structure of KO 3 , which is isostructural to RbO 3 and CsO 3 , was first described in 1963 by Azároff and Corvin, but reliable data on the geometry of the O 3 − units could not be determined until 1987 by Schnick and Jansen because of its metastable character with respect to O 2 release. KO 3 crystallizes in the tetragonal I 4/ mcm space group (No.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure and Magnetic Properties of Potassium Ozonide KO₃

2009

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The electronic structure and magnetic properties of potassium ozonide, KO(3), have been investigated by means of periodic spin polarized Hartree-Fock and Density Functional Theory based approaches. These calculations show that KO(3) is a strongly ionic compound with paramagnetic O(3)(-) centers. The most reliable results, provided by the B3LYP hybrid approach, suggest that the system behaves as a magnetic insulator with a gap of approximately 3.0 eV, and with the states around the insulating gap arising mainly from the pi orbitals of the O(3)(-) units while the participation of potassium orbitals in the bands around the band gap is practically negligible. The calculations suggest that, because of the pi character of the magnetic orbitals, the magnetic structure for KO(3) has a significant one-dimensional character, with antiferromagnetically coupled chains along the c axis and a much weaker antiferromagnetic coupling between neighboring chains. This behavior is consistent with available experimental susceptibility data.

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Crystal Structure of Potassium Ozonide

Cited by 19 publications

References 0 publications

Quantum Chemical Study on the Decomposition of N₂O with O^-, O₂^-, and O₃^-

Quantum Chemical Study on the Decomposition of N₂O with O^-, O₂^-, and O₃^-

Über Rubidiumozonid. Reindarstellung und Kristallstruktur

Electronic Structure and Magnetic Properties of Potassium Ozonide KO₃

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Crystal Structure of Potassium Ozonide

Cited by 19 publications

References 0 publications

Quantum Chemical Study on the Decomposition of N2O with O-, O2-, and O3-

Quantum Chemical Study on the Decomposition of N2O with O-, O2-, and O3-

Über Rubidiumozonid. Reindarstellung und Kristallstruktur

Electronic Structure and Magnetic Properties of Potassium Ozonide KO3

Contact Info

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Resources

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Quantum Chemical Study on the Decomposition of N₂O with O^-, O₂^-, and O₃^-

Quantum Chemical Study on the Decomposition of N₂O with O^-, O₂^-, and O₃^-

Electronic Structure and Magnetic Properties of Potassium Ozonide KO₃