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在乙腈溶液中, 由混合价三核锰配合物[Mn3O(ClCH2COO)6(py)2]•(H2O) (py为吡啶)与2,2′-联吡啶(bipy)反应合成了混合价(Mn3IIIMnII)四核锰配合物[Mn4O2(ClCH2COO)7(bipy)2]•H2O. 采用元素分析、红外光谱、热分析和X射线单晶衍射法确定了其组成和结构. 标题化合物晶体属于三斜晶系, 空间群P-1, 晶胞参数: a=0.89854(13) nm, b=1.4027(2) nm, c=1.9037(3) nm, α=93.518(3)°, β=96.736(3)°, γ=94.875(3)°, V=2.3680(6) nm3, Z=2, Dc=1.734 g/cm3, F(000)=1238, GOF=1.036, R1=0.0592, wR2=0.1162 [I>2σ(I)]. 在标题化合物中, 配位结构单元中心为一蝶型[Mn4(μ3-O)2]7+多核簇, 含有2个Mn3(μ3-O)单元, 具有近似C2对称轴. 4个Mn离子均为六配位, 外围配体为7个氯乙酸根和2个2,2′-联吡啶, 处于变形的八面体环境. 变温磁化率研究表明标题化合物在整体上表现为反铁磁性耦合作用, 但在低温下的磁相互作用较为复杂. 相似文献
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在乙腈溶液中, 由混合价三核锰配合物[Mn3O(ClCH2COO)6(py)2]•(H2O) (py为吡啶)与2,2′-联吡啶(bipy)反应合成了混合价(Mn3IIIMnII)四核锰配合物[Mn4O2(ClCH2COO)7(bipy)2]•H2O. 采用元素分析、红外光谱、热分析和X射线单晶衍射法确定了其组成和结构. 标题化合物晶体属于三斜晶系, 空间群P-1, 晶胞参数: a=0.89854(13) nm, b=1.4027(2) nm, c=1.9037(3) nm, α=93.518(3)°, β=96.736(3)°, γ=94.875(3)°, V=2.3680(6) nm3, Z=2, Dc=1.734 g/cm3, F(000)=1238, GOF=1.036, R1=0.0592, wR2=0.1162 [I>2σ(I)]. 在标题化合物中, 配位结构单元中心为一蝶型[Mn4(μ3-O)2]7+多核簇, 含有2个Mn3(μ3-O)单元, 具有近似C2对称轴. 4个Mn离子均为六配位, 外围配体为7个氯乙酸根和2个2,2′-联吡啶, 处于变形的八面体环境. 变温磁化率研究表明标题化合物在整体上表现为反铁磁性耦合作用, 但在低温下的磁相互作用较为复杂. 相似文献
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通过共沉淀法制备了球形LiNi0.5Mn1.5O4@Li3PO4复合材料,并采用X射线衍射(XRD)、扫描电镜(SEM)、红外光谱(FT-IR)、循环伏安(CV)、电化学阻抗谱(EIS)及充放电测试研究了其结构与电化学性能.XRD和SEM表明,Li3PO4包覆影响了球形LiNi0.5Mn1.5O4的晶格常数.CV和EIS表明,质量百分数5% Li3PO4包覆的LiNi0.5Mn1.5O4具有比纯LiNi0.5Mn1.5O4更高的锂离子嵌脱可逆性,更大的锂离子扩散系数和更小的电荷转移电阻,说明在锂离子扩散过程中,质量百分数5%Li3PO4包覆的LiNi0.5Mn1.5O4具有更高的电子电导率.充放电测试表明,原位Li3PO4改性提高了材料的电子电导率、电化学活性,进而提高了高倍率放电容量.质量百分数5% Li3PO4包覆的LiNi0.5Mn1.5O4提高的电化学性能归因于Li3PO4的包覆、纳米颗粒组成球形的粒径引起的高的电子电导率和小的电化学极化. 相似文献
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Mn2O3纳米结构的简易合成与电化学性质 总被引:1,自引:0,他引:1
用简易的室温或水热方法制备出不同形貌的MnCO3微结构。经600 ℃热处理后,室温制备MnCO3转变成Mn2O3胶体片,而水热制备MnCO3样品则形成多孔Mn2O3纳米结构。然而,室温制备MnCO3经120 ℃热处理后形成Mn2O3晶相。制备样品经过XRD和SEM表征表明,热处理MnCO3前驱物形成Mn2O3过程导致产物形貌与结构变化。其形成机理又通过TEM和FTIR进一步研究。Mn2O3纳米结构的电容性质通过循环伏安法表征,结果表明Mn2O3形貌与结构对其电容有重要影响。 相似文献
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采用基于密度泛函理论的第一性原理方法,计算Fe3O4,Fe3O4(001)表面以及过渡元素掺杂表面的电子结构和磁性。结果表明Fe3O4的半金属性主要来源于B位Fe离子,并且Fe的3d轨道发生强烈自旋极化;比较(001)表面不同终端A和B终端的表面能和电子结构,得出两种终端稳定性存在差异且A终端较稳定同时表现半金属性;由过渡元素V、Cr、Mn、Co、Cu和Zn取代Fe3O4(001)表面A终端A位Fe进行掺杂,形成的6种新表面结构都保持了半金属性。对比它们的表面能和磁矩,Mn掺杂的表面结构最稳定并且磁矩明显增大。 相似文献
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通过共沉淀法制备了球形LiNi0.5Mn1.5O4@Li3PO4复合材料,并采用X射线衍射(XRD)、扫描电镜(SEM)、红外光谱(FT-IR)、循环伏安(CV)、电化学阻抗谱(EIS)及充放电测试研究了其结构与电化学性能。XRD和SEM表明,Li3PO4包覆影响了球形LiNi0.5Mn1.5O4的晶格常数。CV和EIS表明,质量百分数5% Li3PO4包覆的LiNi0.5Mn1.5O4具有比纯LiNi0.5Mn1.5O4更高的锂离子嵌脱可逆性,更大的锂离子扩散系数和更小的电荷转移电阻,说明在锂离子扩散过程中,质量百分数5%Li3PO4包覆的LiNi0.5Mn1.5O4具有更高的电子电导率。充放电测试表明,原位Li3PO4改性提高了材料的电子电导率、电化学活性,进而提高了高倍率放电容量。质量百分数5% Li3PO4包覆的LiNi0.5Mn1.5O4提高的电化学性能归因于Li3PO4的包覆、纳米颗粒组成球形的粒径引起的高的电子电导率和小的电化学极化。 相似文献
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向Mn(O2CCH3)2·4H2O、吡唑和醋酸的乙腈/甲醇溶液中加入(NH4)2Ce(NO3)6首次得到1个四吡唑取代的[Mn8Ce]混金属簇合物[Mn8O8Ce(O2CCH3)12(pyr)4]·2CH3OH(2·2CH3OH,pyr为吡唑配体),并对其进行单晶结构分析、红外、元素分析和磁性研究。单晶结构研究表明,该化合物属于单斜晶系,P21/c空间群,8个Mn原子形成1个不在同一平面的八元环,然后通过8个μ3-O2-与位于环中心的1个CeⅣ连接起来。磁性研究表明,化合物中Mn3+离子之间是弱的铁磁性作用,基态自旋值S=6,交流磁化率虚部仅显示较微弱的频率依赖现象。通过研究系列[Mn8Ce]簇合物的磁构关系发现,配合物中随着含孤立μ3-O2-的∠MnOMn键角的增大和随着含桥连羧基O的∠MnOMn键角的减小,Mn3+间的铁磁性耦合增强,并进而导致化合物基态自旋值S的增大。 相似文献
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A two-dimensional layered manganese(Ⅱ) pyrophosphate, [NH4]2[Mn3(P2O7)2(H2O)2] (1), has been synthesized hydrothermally. Its structure is determined by single-crystal X-ray diffraction analysis. Its structure is built up by MnO6 octahedra and P2O7 units, with ammonium NH4+ cations residing in the interlayer regions. The manganese pyrophosphate layer consists of infinite chains of cis and trans edge sharing MnO6 octahedra linked by P2O7 units. Magnetic susceptibility measurements show that this compound exhibits ferrimagnetic-like ordering below 3.2 K. Further study shows that there are two possible superexchange pathways via the oxygen anions in Mn2+ ions. Owing to the different bridging modes of O2-, the competition between ferromagnetic interactions and antiferromagnetic interactions in Mn2+ ions results in the ferrimagnetic behavior of 1. 相似文献
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Azide-containing coordination polymers have received considerable attention for the construction of new molecule-based magnets. A three dimensional heteronuclear Mn-Na compound [MnNa(N3)4(C5H5N)4] was obtained by reaction of [Mn3O(O2CCH3)6(py)3]ClO4 and NaN3 in pyridine solvents. The title compound crystallizes in monoclinic space group C2/c, a=1.536 6(2), b=1.045 3(2), c=1.576 3(2) nm, β=90.309(3)°, V=2.531 8(6) nm3, Z=4. In the structure, each Mn3+ and Na+ ion coordinated with four N atoms from four N3- and two N atoms from two pyridine molecules. Each pair of Mn3+ and Na+ ion are linked by N3- bridges into a 3D polymer with PtS topology. CCDC: 706250. 相似文献
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新型配合物Mn2Hg4(SCN)12的合成与晶体结构分析 总被引:1,自引:0,他引:1
A new inorganic coordination compound Mn2Hg4(SCN)12 was synthesized. The grown crystals were characterized by elemental analysis, infrared spectroscopic analysis and powder crystal X-ray diffraction in detail. The crystal structure of Mn2Hg4(SCN)12 was determined by single-crystal X-ray diffraction. It belongs to monoclinic system, P21/c space group. The cell dimensions are: a=1.171 6 nm, b=1.431 05 nm, c=2.105 1 nm, β=100.738°, and Z=4. In the structure of it, half of Mn2+ cations have five-coordinate number, and other half of Mn2+ cations have six-coordinate number; 3/4 of Hg2+ cations are coordinated by four SCN-, 1/4 of Hg2+ cations are coordinated by three SCN- and one NCS-, all the coordination geometry of Hg2+ show slightly distorted tetrahedrons. CCDC: 244939. 相似文献
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The title complex, [Mn2(L)2(1,3-BDC)2]·0.25H2O 1 (L=2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline and 1,3-H2BDC=1,3-benzenedicarboxylic acid) has been obtained by using hydrothermal synthesis and characterized by elemental analysis, IR and single-crystal X-ray diffraction. It crystallizes in monoclinic, space group P21/n with a=1.751 68(6) nm, b=1.160 14(4) nm, c=2.585 30(8) nm, β=104.331(4)°, V=5.090 3(3) nm3, Z=4, C54H28.50Cl2F2Mn2N8O8.25, Mr=1 140.13, Dc=1.488 g·cm-3, F(000)=2 306, μ(Mo Kα)=0.673 mm-1, R=0.060 5 and wR=0.161 6. The compound 1 exhibits two-dimensional wavy layer structures, which are further stacked through π-π interactions to form three-dimensional supramolecular architectures. CCDC: 760201. 相似文献
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为了从理论层面深入探究团簇ConMoS (n=1~5)的电子性质、光学性质及磁性,弄清其内在关联,依据拓扑学原理和密度泛函理论,在B3LYP/def2-TZVP量子化学水平和多个自旋多重度下对该团簇进行结构优化并分析。结果表明:团簇ConMoS共有21种稳定构型;通过对NPA (自然布居分析,natural population analysis)电荷、静电势、亲电指数、电离势、光学电负性和折射率等分析得出,金属原子有高概率失去电子,非金属原子相对更容易得到电子,团簇Co5MoS中的构型5a在最稳定构型中有高的得失电子能力、反应活性和折射率,Co和Mo原子易发生亲核反应,S原子易发生亲电反应;对该团簇自旋布居数、原子磁矩、轨道磁矩和态密度分析发现,该团簇磁性主要由Co原子的d轨道提供,且团簇Co3MoS表现出了比其它尺寸团簇更为稳定和优异的磁性。最终得出团簇Co3MoS在磁性方面有较好的表现且构型5a在活性和光学领域有一定的潜力。 相似文献
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Well-developed crystalline LiNi0.5Mn1.5O4 was prepared by solid-state reaction using
Li2CO3, NiO and electrolytic MnO2 at high heating and cooling rate. X-ray diffraction (XRD) patterns and scanning electron microscopic (SEM) images showed that
LiNi0.5Mn1.5O4 synthesized at 900 ℃ and 950 ℃ had cubic spinel structure with clearly defined shape.
LiNi0.5Mn1.5O4 spinel phase decomposed at 1 000 ℃ accompanying with structural and morphological degradation. TG measurement revealed that the weight loss during heating process could be mostly gained in cooling process, and the upward tendency of weight loss during heating process decreased, while that of irreversible weight loss rapidly increased with the increase of temperature.
LiNi0.5Mn1.5O4 powders prepared at 900 ℃ for 12 h delivered the maximum discharge capacity of 134 mAh·g-1 with good cyclic performance at 2/7 C. In addition, by adjusting the calcination time at 900 ℃, the capacity and cycling performance of
LiNi0.5Mn1.5O4 were further enhanced. 相似文献
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为了从理论层面深入探究团簇 ConMoS(n=1~5)的电子性质、光学性质及磁性,弄清其内在关联,依据拓扑学原理和密度泛函理论,在B3LYP/def2-TZVP量子化学水平和多个自旋多重度下对该团簇进行结构优化并分析。结果表明:团簇ConMoS共有21种稳定构型;通过对NPA(自然布居分析,natural population analysis)电荷、静电势、亲电指数、电离势、光学电负性和折射率等分析得出,金属原子有高概率失去电子,非金属原子相对更容易得到电子,团簇Co5MoS中的构型5a在最稳定构型中有高的得失电子能力、反应活性和折射率,Co和Mo原子易发生亲核反应,S原子易发生亲电反应;对该团簇自旋布居数、原子磁矩、轨道磁矩和态密度分析发现,该团簇磁性主要由Co原子的d轨道提供,且团簇Co3MoS表现出了比其它尺寸团簇更为稳定和优异的磁性。最终得出团簇Co3MoS在磁性方面有较好的表现且构型5a在活性和光学领域有一定的潜力。 相似文献
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The compound [Mn2(CO)10] reacts with 2-(Methylthio)thiophene (C5H6S2) while refluxing in xylene to afford a methylthio-tetramanganese product [MnS(CO)3]4, in which C5H6S2 is cleaved with loss of thiophene. The crystal structure of [MnS(CO)3]4 has been studied by direct method. Based on the 21 685 unique reflections collected using MoKα of X-ray radiation and a CCD-based detector, it is refined to an agreement index (R1) of 0.079 0. The cell is triclinic with dimensions: a=1.719 49 nm, b=1.959 2 nm, c=2.632 6 nm and α=79.733°, β=71.407°, γ=89.387°. There are 12 unit cells of [MnS(CO)3]4 in the cell, with space group P1. 相似文献