无机化学学报
無機化學學報
무궤화학학보
JOURNAL OF INORGANIC CHEMISTRY
2012年
4期
795-800
,共6页
极性金属间化合物%In化物%晶体结构%量化计算
極性金屬間化閤物%In化物%晶體結構%量化計算
겁성금속간화합물%In화물%정체결구%양화계산
intermetallie%indides%crystal structure%band structure calculation
在惰性气氛氨气保护下,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Fd-3m(No.227),晶体学参数a=0.956 13(16) nm,V=0.8741 (3) nm3,Z=8,R1=0.0353,wR=0.0828.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.
在惰性氣氛氨氣保護下,通過高溫固相反應閤成得到瞭一箇二元極性金屬間化閤物MgIn2.經X-射線單晶衍射與元素分析等方法確定瞭其晶體結構.MgIn2屬立方體繫,空間群為Fd-3m(No.227),晶體學參數a=0.956 13(16) nm,V=0.8741 (3) nm3,Z=8,R1=0.0353,wR=0.0828.MgIn2屬于CaAl2結構類型,其結構特徵為[In4]四麵體通過共用頂點In原子鏈接而成的三維框架結構,Mg原子填充在三維框架的空隙中.能帶結構計算錶明MgIn2屬于金屬性的化閤物.
재타성기분안기보호하,통과고온고상반응합성득도료일개이원겁성금속간화합물MgIn2.경X-사선단정연사여원소분석등방법학정료기정체결구.MgIn2속립방체계,공간군위Fd-3m(No.227),정체학삼수a=0.956 13(16) nm,V=0.8741 (3) nm3,Z=8,R1=0.0353,wR=0.0828.MgIn2속우CaAl2결구류형,기결구특정위[In4]사면체통과공용정점In원자련접이성적삼유광가결구,Mg원자전충재삼유광가적공극중.능대결구계산표명MgIn2속우금속성적화합물.
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 Fd-3m (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 BaAls and features a 3D framework based on [In4]tetrahedron interconnected via comer-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.
