Synthesis, Structure, Bonding, and Properties of the Oxide Carbide ScAlOC, a New Type of Compound

Schroeder, Melanie; Hillebrecht, Harald

doi:10.1021/ja900206h

Cited by 9 publications

(8 citation statements)

References 46 publications

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“…The structural motif of layers consisting of condensed tetrahedra with the terminal atoms pointing towards a unitary direction is found similarly as part of the structures of, e.g., BiB 3 O 6 , the mineral lizardith Mg 3 (Si 2 O 5 )(OH) 4 , or h ‐ScAlOC . However, Sn[B 2 O 3 F 2 ] is the very first fluorooxoborate comprising this arrangement in this variant as unique structural motif.…”

Section: Resultsmentioning

confidence: 71%

Sn[B₂O₃F₂]—The First Tin Fluorooxoborate as Possible NLO Material

Jantz

Dialer

Bayarjargal

et al. 2018

Advanced Optical Materials

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electrical control of the respective materials' SHG properties. Highly interesting as efficient large bandgap SHG materials are borates like KBBF, i.e., KBe 2 BO 3 F 2 , providing a layered structure. [10] According to these the coplanar configuration of the non-centrosymmetric building units promotes birefringence and SHG. Moreover, the weak ionic interactions mediated via K + -F − contacts between adjacent [Be 2 BO 3 F 2 ] layers strengthen its layer habit further. Recently, with Cs 3 Zn 6 B 9 O 21 (CZB) [11] within the same family of compounds another highly promising borate was presented, both of special interest because of their large bandgap allowing SHG also in the UV regime. A close relative to KBBF is Sr 2 Be 2 B 2 O 7 (SBBO), [12] comprising [Be 2 (BO 3 ) 2 O] layers. Both materials contain beryllium which is not favored in applications due to the high toxicity of Be 2+ ions.Fluorooxoborates should comprise sufficiently large bandgaps in the UV as well as preferential formation of non-centrosymmetric structures, thus making them ideal candidates for SHG materials in the UV. Beyond that, they normally combine the birefringence promoting triangular BO 3 or tetrahedral BO 3 F moieties providing terminal fluorine atoms with a proclivity for weak coordination. [13][14][15][16][17][18][19][20][21][22][23][24][25][26] Recent calculations [27] as well our own results [28] confirm these considerations and suggest a boost for NLO materials based on so-called fluorooxoborates.Apparently, nature normally strives for high symmetry, and therefore-from a solid state chemists point of viewnon-centrosymmetric structures are facilitated by the presence of suited basic building blocks like the mentioned triangular or tetrahedral ones. But frequently, also these are arranged centrosymmetrically in a crystal structure. Our approach therefore uses as second driving force the choice of such basic building Herein, the crystal structure as well as second-harmonic-generation (SHG), thermal and spectroscopic properties of Sn[B 2 O 3 F 2 ] (TFB = tin-fluorooxoborate) are presented. TFB adopts a novel non-centrosymmetric crystal structure, which is determined by single-crystal X-ray diffraction (XRD) (P31m, Z = 1, a = 4.5072(2) Å, c = 4.7624(3) Å) and comprises [B 2 O 3 F 2 ] 2− layers consisting solely of BO 3 F tetrahedra; the covalent BF bonds are unequivocally localized via solid-state NMR spectroscopy as well as density functional theory (DFT) calculations. TFB is insensitive to air and moisture, shows a stronger SHG intensity than K[H 2 PO 4 ] (KDP) and a bandgap of ≈5 eV. The thermal decomposition yields two new borate fluorides.

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Section: Resultsmentioning

confidence: 71%

Sn[B₂O₃F₂]—The First Tin Fluorooxoborate as Possible NLO Material

Jantz

Dialer

Bayarjargal

et al. 2018

Advanced Optical Materials

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“…To our knowledge, this is the most negative effective charge of carbon ever achieved (for comparison to other compounds, see Ref. [15]), while the C 4À ionic radius in Mg 2 C has the highest value of 1.50 . The magnesium charge is the lowest among other known carbides (+ 1.65 and + 1.7 for Mg 2 C 3 and MgC 2 , respectively).…”

Section: Methodsmentioning

confidence: 77%

“…Herein, we present the formation of a third carbide of magnesium, namely Mg 2 C. This compound is stabilized at pressures above 15 GPa, but is fully recoverable to ambient conditions and contains the very unusual C 4À methanide anion. [12,15] Both in situ and ex situ X-ray diffraction experiments revealed the formation of magnesium carbide, Mg 2 C, directly from a stoichiometric mixture of the elements at pressures between 15-30 GPa and temperatures of 1775-2275 K (Figure 1). Samples were recovered in powder form, which have a brown color, and Rietveld analysis indicates that the compound takes on the antifluorite structure (Li 2 O) in the cubic crystal system with space group Fm3 m (No.…”

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confidence: 99%

Synthesis of Mg₂C: A Magnesium Methanide

et al. 2013

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“…Die Oxidcarbide des Scandiums bereichern die anorganische Festkörperchemie um eine neue Verbindungsklasse 18. ScAlOC ist eine elektronenpräzise Verbindung und das erste Übergangsmetalloxidcarbid mit vollständig geordneter Kohlenstoff‐ und Sauerstoff‐Verteilung.…”

Section: Stoffchemisches Mit Ionenunclassified