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首页> 外文期刊>Zeitschrift fur Naturforschung, B. A Journal of Chemical Sciences >Alkali chalcogenido ortho manganates(II) A6MnQ4 (A=Rb, Cs; Q=S, Se, Te)
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Alkali chalcogenido ortho manganates(II) A6MnQ4 (A=Rb, Cs; Q=S, Se, Te)

机译：碱胆碱醛邻羟乙醇锰（II）A6MNQ4（A = RB，CS; Q = S，SE，TE）

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摘要

The six isotypic alkali ortho chalcogenido manganates A6[MnIIQ4] (A=Rb, Cs; Q=S, Se, Te) were synthesized – in most cases in pure phase – from stoichiometric mixtures of the manganese monochalcogenides MnQ, the elemental chalcogens and Rb2S/Cs2S2 (sulfido salts) or the pure alkali elements (selenido and tellurido salts) as alkali sources at maximum temperatures between 650 and 800°C. Their hexagonal crystal structures were refined by means of X-ray single crystal data (space group P63mc, Na6ZnO4-type structure, Z=2; A/Q: Rb/S: a=1019.34(2), c=792.560(10) pm, R1=0.0166; Rb/Se: a=1055.74(2), c=821.14(2) pm, R1=0.0275; Rb/Te: a=1126.68(2), c=860.54(2) pm, R1=0.0152; Cs/S: a=1056.68(2), c=831.22(2) pm, R1=0.0168; Cs/Se: a=1096.04(3), c=858.13(2) pm, R1=0.0194; and Cs/Te: a=1167.72(3), c=896.95(2) pm, R1=0.0140). The chiral structures contain isolated C3 symmetric, but very close to ideal tetrahedral, ortho manganate(II) anions [MnIIQ4]6? with Mn–Q distances of 248.7–250.7 (Q=S), 260.7–263.0 (Q=Se) and 280.0–282.4 pm (Q=Te). The chalcogenide ions form a hexagonal closed packing with slightly puckered 36 nets, in which the A(2) cations occupy 3/4 of the octahedral interstices, whereas Mn takes 1/8 and A(1) 3/8 of the tetrahedral voids. Magnetic measurements on the three Cs compounds showed Curie-Weiss behavior down to a temperature of 1.9 K, with magnetic moments significantly reduced with respect to the expected spin-only value of a d5 ion. The electronic band structures of the four salts (Na/Rb)6Mn(S/Te)4, which were calculated within the GGA+U approach, allow a comparison of the chemical bonding characteristics and the magnetic properties within the alkali cation and the chalcogenido ligand series.
机译：六个异型碱邻胆碱核糖核苷酸A6 [MNIIQ4]（A = RB，CS; Q = S SE，TE）在大多数情况下 - 来自锰Monochalcogeners MNQ的化学计量混合物，元素胆总和RB2S / CS2S2（磺酰盐）或纯碱元素（Selenido和Tellurido Salts），在650至800℃之间的最高温度下的碱源。它们的六边形晶体结构通过X射线单晶数据（空间组P63MC，Na6ZnO 4型结构，Z = 2; A / Q：RB / S：A = 1019.34（2），C = 792.560（10） PM，R1 = 0.0166; RB / SE：A = 1055.74（2），C = 821.14（2）PM，R1 = 0.0275; RB / TE：A = 1126.68（2），C = 860.54（2）PM，R1 = 0.0152; CS / S：A = 1056.68（2），C = 831.22（2）PM，R1 = 0.0168; CS / SE：A = 1096.04（3），C = 858.13（2）PM，R1 = 0.0194;和CS / te：a = 1167.72（3），c = 896.95（2）PM，R1 = 0.0140）。手性结构含有孤立的C3对称，但非常接近理想的四面体，Ortho锰酸盐（II）阴离子[MNIIQ4] 6？ MN-Q距离为248.7-250.7（q = s），260.7-263.0（q = se）和280.0-282.4 pm（q = te）。硫属化物离子形成六边形封闭包装，略微褶皱36辆网，其中A（2）个阳离子占据了八面体间隙的3/4，而Mn需要1/8和（1）3/8的四面体空隙。三个CS化合物上的磁性测量显示Curie-Weiss行为降至1.9 k的温度，相对于D5离子的预期自旋值，磁矩显着降低。在GGA + U方法中计算的四种盐（Na / Rb）6Mn（S / Te）4的电子带结构允许比较碱阳离子和胆碱内的化学粘合特性和磁性配体系列。

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