Single-crystal X-ray diffraction study of AlB31 of the β-rhombohedral boron structure
Single-crystal X-ray diffraction study of AlB31 of the β-rhombohedral boron structure
复制标题
β-菱方硼结构AlB31的单晶X射线衍射研究
DOI：
10.1016/0022-4596(89)90287-9
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发表时间：
1989
影响因子：
3.3
通讯作者：
Lars
中科院分区：
文献类型：
--
作者：
I. Higashi;H. Iwasaki;Tetsuzo Ito;T. Lundström;S. Okada;Lars
用单晶X射线衍射法研究了由α-AlB 12晶体经电弧熔炼而成的AlB 31晶体的结构。空间群为R3 m（No.166），晶胞尺寸a= 10.965（1）<$，c= 23.868（2）<$.通过全矩阵最小二乘程序将结构精修至R（Rw）值为0.034（0.040）。晶体的三维硼骨架与β-菱面体硼的三维硼骨架基本等效。铝原子部分占据硼骨架中的A1和D孔，并且在D孔中铝原子分布在五个位置上。讨论了单B（15）原子位置周围的无序结构与D孔中Al分布的关系。
The structure of a crystal with the composition AlB 31, prepared by arc-melting crystals of α-AlB 12, has been investigated by single-crystal X-ray diffractometry. The space group is R 3 m (No. 166) with the hexagonal cell dimensions a= 10.965 (1) Å and c= 23.868 (2) Å. The structure was refined by a fullmatrix least-squares program to an R (R w) value of 0.034 (0.040). The three-dimensional boron framework of the crystal is essentially equivalent to that of β-rhombohedral boron. The aluminum atoms partially occupy A 1 and D holes in the boron framework, and in the D hole the aluminum atoms are distributed over five positions. A disordered structure around the single B (15) atom site is discussed in connection with the Al distribution in the D hole.