| 极性金属间化合物MgIn2的合成、晶体结构及能带特征 |
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| 引用本文： | 雷晓武,岳呈阳,张慧苹.极性金属间化合物MgIn2的合成、晶体结构及能带特征[J].无机化学学报,2012,28(4):795-800. |
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| 作者姓名： | 雷晓武 岳呈阳 张慧苹 |
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| 作者单位： | 济宁学院化学与化工系,曲阜,273155 |
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| 基金项目： | 国家自然科学基金青年基金(No.21101075);山东省优秀中青年科学家科研奖励基金(No.博士基金BS2011CL009);山东省高等学校科技计划项目(No.J11LB52);济宁学院青年科研基金项目(No.2011QNKJ07和2011QNKJ11)和济宁学院“国家级基金计划预研项目(No.2011YYJJ06和2011YYJJ07)”资助项目 |
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| 摘 要： | 在惰性气氛氩气保护下,通过高温固相反应合成得到了一个二元极性金属间化合物MgIn2。经X-射线单晶衍射与元素分析等方法确定了其晶体结构。MgIn2属立方体系,空间群为Fd3m(No.227),晶体学参数a=0.956 13(16)nm,V=0.874 1(3)nm3,Z=8,R1=0.035 3,wR2=0.082 8。MgIn2属于CaAl2结构类型,其结构特征为In4]四面体通过共用顶点In原子链接而成的三维框架结构,Mg原子填充在三维框架的空隙中。能带结构计算表明MgIn2属于金属性的化合物。
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| 关 键 词： | 极性金属间化合物 In化物 晶体结构 量化计算 |
MgIn2: Synthesis, Crystal and Band Structure |
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| LEI Xiao-Wu,YUE Cheng-Yang and ZHANG Hui-Ping.MgIn2: Synthesis, Crystal and Band Structure[J].Chinese Journal of Inorganic Chemistry,2012,28(4):795-800. |
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| Authors: | LEI Xiao-Wu YUE Cheng-Yang and ZHANG Hui-Ping |
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| Institution: | Department of Chemistry and Chemical Engineering, Jining University, Qufu, Shandong 273155, China,Department of Chemistry and Chemical Engineering, Jining University, Qufu, Shandong 273155, China and Department of Chemistry and Chemical Engineering, Jining University, Qufu, Shandong 273155, China |
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| Abstract: | A binary intermetallic compound,MgIn2,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.The crystal structure of the title compound was established by single-crystal X-ray diffraction.MgIn2 crystallizes in cubic crystal system,space group Fd3m(No.227) with a=0.956 13(16) nm,V=0.874 1(3) nm3,Z=8,R1=0.035 3,wR2=0.082 8.The structure of MgIn2 belongs to the CaAl2 type.It is also isostructural with BaAl2 and features a 3D framework based on tetrahedron interconnected via corner-sharing.The Mg atoms are located in the space of the 3D framework.The MgIn2 is metallic as indicated by the results from the extended Hückel band structure calculations.ICSD: 423608. |
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| Keywords: | intermetallic indides crystal structure band structure calculation |
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