Refinement of the structure of manganese sodium dimetasilicate

Ohashi, Haruo; Osawa, Toshikazu; Tsukimura, Katsuhiro

doi:10.1107/s0108270187094836

Cited by 26 publications

(25 citation statements)

References 2 publications

(2 reference statements)

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“…Crystallographic data used in the calculations were taken from the following papers: NaTiSi 2 O 6 (T=100 K, space group P-1) [16], LiVSi 2 O 6 (T=293 K, space group C2/c) [17], NaVSi 2 O 6 (T=296 K, space group C2/c) [18], LiCrSi 2 O 6 (T=100 K, space group P2 1 /c) [19], NaCrSi 2 O 6 (T=300 K, space group C2/c) [20], NaCrGe 2 O 6 (T=293 K, space group C2/c) [21], NaMnSi 2 O 6 (T=302 K, space group C2/c) [22], NaFeSi 2 O 6 (T=14 K, space group C2/c) [23], LiFeSi 2 O 6 (T=100 K, space group P2 1 /c) [5].…”

Section: Computational Detailsmentioning

confidence: 99%

Electronic structure and magnetic properties of pyroxenes(Li,Na)TM(Si,Ge)2
Streltsov
¹
,
Khomskii
²

2008
Phys. Rev. B
86
4
55
0
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The results of the LSDA+U calculations for pyroxenes with diverse magnetic properties (Li,Na)TM(Si,Ge)2O6, where TM is the transition metal ion (Ti,V,Cr,Mn,Fe), are presented. We show that the anisotropic orbital ordering results in the spin-gap formation in NaTiSi2O6. The detailed analysis of different contributions to the intrachain exchange interactions for pyroxenes is performed both analytically using perturbation theory and basing on the results of the band structure calculations. The antiferromagnetic t2g − t2g exchange is found to decrease gradually in going from Ti to Fe. It turns out to be nearly compensated by ferromagnetic interaction between half-filled t2g and empty eg orbitals in Cr-based pyroxenes. The fine-tuning of the interaction parameters by the crystal structure results in the ferromagnetism for NaCrGe2O6. Further increase of the total number of electrons and occupation of eg sub-shell makes the t2g − eg contribution and total exchange interaction antiferromagnetic for Mn-and Fe-based pyroxenes. Strong oxygen polarization was found in Fe-based pyroxenes. It is shown that this effect leads to a considerable reduction of antiferromagnetic intrachain exchange. The obtained results may serve as a basis for the analysis of diverse magnetic properties of pyroxenes, including those with recently discovered multiferroic behavior.

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Section: Computational Detailsmentioning

confidence: 99%

Electronic structure and magnetic properties of pyroxenes(Li,Na)TM(Si,Ge)2
Streltsov
¹
,
Khomskii
²

2008
Phys. Rev. B
86
4
55
0
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“…1 (Ohashi et al, 1987). The symbol of Hypo-Ko in the figure means the NaCrSi2O6 pyroxene composed of an imaginary Cr3+ ion which behaves as spherical ion with a closed shell.…”

Section: Description and Discussionmentioning

confidence: 99%

“…Although the crystal structure of NaCrSi206 is isomorphous with other sodic pyroxenes (Clark et al, 1969), the Cr-Cr dis tance of 3.089(4) A is unusually short, resulting from the repulsions between the 01 oxygens and the non-bonding 3d electrons of the Cr ion (Ohashi et al, 1987). The object of the present investigation is to study the interesting struc tural behaviour, correlated with the phase dia …”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Crystal-chemical studies on the immiscibility phenomena in the NaCrSi2O6-CaMgSi2O6 pyroxene system.

Ohashi¹,

Fujita²

1987

J. Japan. Assoc. Min. Petr. Econ. Geol.

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“…The structure of the title compound is isostructural with NaA1Si206, NaCrSi206 and NaFeSi206 (Clark, Appleman & Papike, 1969), NaScSi206 (Hawthorne & Grundy, 1973), NaInSi206 (Hawthorne & Grundy, 1974, NaTiSi206 (Ohashi, Fujita & Osawa, 1982), NaGa(a)Si206 (Ohashi, Fujita & Osawa, 1983) NaMnSi206 (Ohashi, Osawa & Tsukimura, 1987) and NaVSi206 (Ohashi, Osawa & Sato, 1994).…”

Section: Commentmentioning

confidence: 99%

Low-Density Form of NaGaSi2O6

Ohashi¹,

Osawa²,

Sato³

1995

Acta Crystallogr C

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pyroxene differs from that of the NaGa(fl)Si206 pyroxene.The O1--Si--O2 angle is the largest O---Si---O angle in the NaM3+Si206 pyroxenes. This may be due in part to the greater repulsion between the more negatively charged non-bridging O atoms. As shown in Fig. 2, the O1--Si---O2 angles correlate with the differences dbr-nbr in such a way that they follow three different trends: the Sc-Ti-V-Cr series, the MnFe-Ga(a) series and the A1-Ga(/3)-In series, where dbr-nbr = (Si--Obr) --(Si---Onbr) (br = bridging, nbr = non-bridging), (Si--Obr) = 1/2(Si--O3A1 + Si--O3A2) Acta Cryst. (1995 AbstractThe structure of the title compound, gallium sodium silicate, is similar to that of jadeite (NaA1Si206).Comparison of the new crystal-structure refinement for NaGaSi206 with published refinements for eleven NaM3+Si206 pyroxenes suggests that there are two different electronic states, Ga(a) and Ga(/3), for the octahedral Ga 3+ ion. Ga(o0 occurs in the Mn-Fe-Ga(c0 series and Ga(fl) in the A1-Ga(/3)-In series. CommentThe structure of the title compound is isostructural with NaA1Si206, NaCrSi206 and NaFeSi206 (Clark, Appleman & Papike, 1969), NaScSi206 (Hawthorne & Grundy, 1973), NaInSi206 (Hawthorne & Grundy, 1974, NaTiSi206 (Ohashi, Fujita & Osawa, 1982), NaGa(a)Si206 (Ohashi, Fujita & Osawa, 1983) NaMnSi206 (Ohashi, Osawa & Tsukimura, 1987) and NaVSi206 (Ohashi, Osawa & Sato, 1994).The cell parameters of the NaGa(a)Si206 pyroxene are: a = 9.557 (5), b = 8.679(4), c = 5.260(1)~, fl = 107.68 (2) ° and V = 415.7 (3)~3 (Ohashi et al., 1983). The calculated density (Dx) is 3.91 Mgm -3 and is higher than that (Dx = 3.89Mgm -3) of the NaGa(/3)Si206 pyroxene studied here. The atomic z coordinate for O1 [z = 0.1312 (7)

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Refinement of the structure of manganese sodium dimetasilicate

Cited by 26 publications

References 2 publications

Electronic structure and magnetic properties of pyroxenes(Li,Na)TM(Si,Ge)2
Streltsov
¹
,
Khomskii
²

2008
Phys. Rev. B
86
4
55
0
View full text Add to dashboard Cite

Electronic structure and magnetic properties of pyroxenes(Li,Na)TM(Si,Ge)2
Streltsov
¹
,
Khomskii
²

2008
Phys. Rev. B
86
4
55
0
View full text Add to dashboard Cite

Crystal-chemical studies on the immiscibility phenomena in the NaCrSi2O6-CaMgSi2O6 pyroxene system.

Low-Density Form of NaGaSi2O6

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Refinement of the structure of manganese sodium dimetasilicate

Cited by 26 publications

References 2 publications

Electronic structure and magnetic properties of pyroxenes(Li,Na)TM(Si,Ge)2Streltsov1, Khomskii2 2008Phys. Rev. B864550View full textAdd to dashboardCite

Electronic structure and magnetic properties of pyroxenes(Li,Na)TM(Si,Ge)2Streltsov1, Khomskii2 2008Phys. Rev. B864550View full textAdd to dashboardCite

Crystal-chemical studies on the immiscibility phenomena in the NaCrSi2O6-CaMgSi2O6 pyroxene system.

Low-Density Form of NaGaSi2O6

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Electronic structure and magnetic properties of pyroxenes(Li,Na)TM(Si,Ge)2
Streltsov
¹
,
Khomskii
²

2008
Phys. Rev. B
86
4
55
0
View full text Add to dashboard Cite

Electronic structure and magnetic properties of pyroxenes(Li,Na)TM(Si,Ge)2
Streltsov
¹
,
Khomskii
²

2008
Phys. Rev. B
86
4
55
0
View full text Add to dashboard Cite