The electronic structure and absorption spectrum of MnO 6 9− octahedra in manganian andalusite

Kai, Aldwyn Tang; Larsson, Sven; Hålenius, Ulf

doi:10.1007/bf00308396

Cited by 7 publications

(6 citation statements)

References 14 publications

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“…Hälenius (1978), on the other hand, argued that the Fe 3+ concentrations are too low to account for the observed absorption coefficients of the 23300 cm " 1 band and, therefore, he favored model a. This interpretation was further corroborated by a calculation of the energy levels of the (Mn 3+ O e ) cluster by the multiple scattering SCF-.Y,, method (Kai et al, 1980). These calculations proved the sequence of the crystal field split terms in Figure 10, and showed further that the energy difference between transitions II and III cannot be as large as required for model b 3 .…”

Section: Discussionmentioning

confidence: 98%

The crystal chemistry of (Mn³⁺, Fe³⁺)-substituted andalusites (viridines and kanonaite), (Al_1-x-yMn_x ³⁺Fe³⁺ _y )₂ (O|SiO⁴): crystal structure refinements, Mössbauer, and polarized optical absorption spectra

Abs-Wurmbach¹,

Langer²,

Seifert³

et al. 1981

Zeitschrift Für Kristallographie - Crystalline Materials

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The crystal chemistry of viridines and kanonaite, (Al t FeJ + ) 2 (0|Si0 4 ), has been evaluated with special reference to the behavior of Mn 3+ in this andalusite type structure. Five natural samples (from Ultevis: Χ = 0.012, . Y = 0.028; from Yakutia: JC = 0.076, y = 0.046; from Tanzania: χ = 0.091, y = 0.031; from Darmstadt: Λ; = 0.171, y = 0.048; from Kanona: Χ = 0.340, y = 0.009) and two synthetic viridines (PI35: χ = 0.173, y = 0.005; Ρ150: χ = 0.22, y = 0) have been studied by means of X-ray powder diffraction, single crystal-structure refinements, 57 Fe y-resonance spectroscopy, and optical absorption microspectroscopy.The structure refinements reveal that the transition metal ions substitute for Al almost exclusively in the distorted octahedral Al(l) site of the andalusite structure type within the entire mixed crystal series. This is independently proven by the Mössbauer results for 57 Fe, which show that only 10 to 15 % of total iron is present in the Al(2) trigonal-bipyramidal site. With increasing substitution, the octahedral (c/a)«., ratio increases. This

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Section: Discussionmentioning

confidence: 98%

The crystal chemistry of (Mn³⁺, Fe³⁺)-substituted andalusites (viridines and kanonaite), (Al_1-x-yMn_x ³⁺Fe³⁺ _y )₂ (O|SiO⁴): crystal structure refinements, Mössbauer, and polarized optical absorption spectra

Abs-Wurmbach¹,

Langer²,

Seifert³

et al. 1981

Zeitschrift Für Kristallographie - Crystalline Materials

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“…We obtain the same order between the levels as previously by the M S X~ method [3]. However, as in the case of Cu2+ complexes, the calculated transition energies are far too ~131.…”

mentioning

confidence: 64%

“…Model (b) was favored by Abs-Wurmbach et al [l] and model (a) by one of us in new measurements on natural manganian andalusites [2], where it was found that the intensity of the absorption band at 23,500 cm-' could not be correlated with the content of Fe3+. Theoretical results by the multiple scatteringxa (MSXLY) method gave further support to model (b) [3]. In this paper the 'spectrum of the Mn3+ center is studied in the unrestricted Hartree-Fock (UHF) cluster model [4].…”

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confidence: 94%

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Absorption spectrum of manganian andalusite: Cluster calculation by an ab initio method

Hehenberger

Hålenius

Larsson³

1980

Int J of Quantum Chemistry

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AbstractsThe ground state and the first few excited states of an M n 0 2 -cluster are calculated in the unrestricted Hartree-Fock model. The state ordering is 'B1,, 'A1,, ' B Z g , and ' E , as can be expected from simpler models. Consistent with the results by the same method for copper complexes, we obtain d-d transition energies about one half or less of the experimental energies. The charge transfer spectrum is subject to a large spin polarization in the sense that the lowest charge transfer state (*E,) has five unpaired spins on Mn. L'etat fondamental et les premiers &tats excites d'un amas Mn06'-ont etC calcules dans le modele Hartree-Fock sans restrictions. Comme on pouvait s'attendre a partir d e modeles plus simples les etats sont ordonnes comme suit: 'B1,, 'A I,, 'B2,, et 'E,. Pour les energies de transition d-d nous obtenons environ la moitik ou moins des Cnergies expkrimentales, ce qui est en accord avec les resultats pour des complexes de cuivre obtenus par la m&me methode. Le spectre d e transfert de charge est soumis a une grande polarisation d e spin dans le sens que I'Ctat d e transfert de charge le plus bas ('I?,) a cinq spins non appairies sur Mn. Der Grundzustand und die ersten angeregten Zustande eines Mn02--Clusters sind im Rahmen des unbegrenzten Hartree-Fock-Modells berechnet worden. Die Zustandsordnung ist 'B1,, 'A 'B2,, und 'E,, was von einfacheren Modellen zu erwarten war. Im Einklang mit den mit derselben Methode erhaltenen Resultaten fur Kupferkomplexe, erhalten wir d-d-Ubergangsenergien, die ungefahr die Halfte oder weniger der Experimentalenergien betragen. Das Ladungsiiberfuhrungsspektrum ist einer grossen Spinpolarisierung unterworfen, im Sinne dass der tiefste Ladungsuberfiihrungszustand ('E,) funf nichtgepaarte Spins am Mn-Atom hat.

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“…The absorption spectra of Mn 3+ -bearing minerals have been measured for grossular (Gaft et al 2013), Mn-hydrogarnets (Hålenius 2004), Mnandalusite and kyanite (Abs-Wurmbach et al 1977;Hålenius 1978;Kai et al 1980;Smith et al 1982;Langer et al 1982;Abu-Eid et al 1978;Gaft et al 2011), yoderite , orthozoisite and clinozoisite (Langer et al 2002), rhodonite (Paião and Watanabe 2008), epidote Burns and Strens 1967), vesuvianite (Platonov et al 1995;Panikorovskii et al 2017), beryl Fridrichova et al 2017), diopside (Hålenius and Skogby 1996), clinopyroxene and amphiboles (Ghose et al 1986), montmorillonite (Sherman and Vergo 1988), chlorite (Hålenius 1984) and tourmaline (Smith 1978). The polarized-or un-polarized spectra measured for red-and purple crystals contain the main 5 E g → 5 T 2g transition band at 535-565 nm.…”

Section: Mnmentioning

confidence: 99%

The absorption- and luminescence spectra of Mn3+ in beryl and vesuvianite

et al. 2017

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The electron absorption-, photoluminescence-and electron paramagnetic-resonance spectra of Mn 3+ in red beryl from Wah Wah Mountains (Utah USA) and of pink-and purple vesuvianite from Jeffrey Mine (Asbestos, Canada) were measured at room-and low temperatures. The crystal field stabilization energies are equal to 130.9 kJ/mol for the red beryl, and 151.5-158.0 and 168.0 kJ/mol for for the pink-and the purple vesuvianite, respectively. The red photoluminescence of Mn 3+ was not intensive either at room-or at low temperatures. The high Mn content in the crystals caused the emergence of an additional emission band and short photoluminescence-decay lifetimes. The latter are only 183 μs for beryl and 17 μs for vesuvianite.

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The electronic structure and absorption spectrum of MnO 6 9− octahedra in manganian andalusite

Cited by 7 publications

References 14 publications

The crystal chemistry of (Mn³⁺, Fe³⁺)-substituted andalusites (viridines and kanonaite), (Al_1-x-yMn_x ³⁺Fe³⁺ _y )₂ (O|SiO⁴): crystal structure refinements, Mössbauer, and polarized optical absorption spectra

The crystal chemistry of (Mn³⁺, Fe³⁺)-substituted andalusites (viridines and kanonaite), (Al_1-x-yMn_x ³⁺Fe³⁺ _y )₂ (O|SiO⁴): crystal structure refinements, Mössbauer, and polarized optical absorption spectra

Absorption spectrum of manganian andalusite: Cluster calculation by an ab initio method

The absorption- and luminescence spectra of Mn3+ in beryl and vesuvianite

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The electronic structure and absorption spectrum of MnO 6 9− octahedra in manganian andalusite

Cited by 7 publications

References 14 publications

The crystal chemistry of (Mn3+, Fe3+)-substituted andalusites (viridines and kanonaite), (Al1-x-yMnx 3+Fe3+ y )2 (O|SiO4): crystal structure refinements, Mössbauer, and polarized optical absorption spectra

The crystal chemistry of (Mn3+, Fe3+)-substituted andalusites (viridines and kanonaite), (Al1-x-yMnx 3+Fe3+ y )2 (O|SiO4): crystal structure refinements, Mössbauer, and polarized optical absorption spectra

Absorption spectrum of manganian andalusite: Cluster calculation by an ab initio method

The absorption- and luminescence spectra of Mn3+ in beryl and vesuvianite

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The crystal chemistry of (Mn³⁺, Fe³⁺)-substituted andalusites (viridines and kanonaite), (Al_1-x-yMn_x ³⁺Fe³⁺ _y )₂ (O|SiO⁴): crystal structure refinements, Mössbauer, and polarized optical absorption spectra

The crystal chemistry of (Mn³⁺, Fe³⁺)-substituted andalusites (viridines and kanonaite), (Al_1-x-yMn_x ³⁺Fe³⁺ _y )₂ (O|SiO⁴): crystal structure refinements, Mössbauer, and polarized optical absorption spectra