| 极性金属间化合物MgIn2的合成、晶体结构及能带特征(英文) |
| MgIn2: Synthesis, Crystal and Band Structure |
|
| 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。 |
| 关键词: 极性金属间化合物 In化物 晶体结构 量化计算 |
| 基金项目: |
| 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 [In4] 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. |
| Keywords: intermetallic indides crystal structure band structure calculation |
| |
| 摘要点击次数: 1772 |
| 全文下载次数: 2466 |
| 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(英文)[J].无机化学学报,2012,28(4):795-800. |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| Support information: |
|
|
|
|
|
|
