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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Structure of Mn8Sn5
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Structure of Mn8Sn5

机译：Mn8Sn5的结构

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摘要

The title compound crystallizes as a slightly incommensurate modulation of the B8-type structure. In a basic NiAs structure, similar to 60% of the trigonal pyramidal interstices are filled with Mn atoms in an ordered manner. The highest corresponding commensurate space group is Pbnm (Pnma, no. 62) with the cell parameters a = 21.9114 (4), b = 7.6003 (5), c = 5.5247 (5) Angstrom. The four-dimensional superspace group of the incommensurate structure is Cmcm(alpha 00)0s0 (no. 63.8), with the conventional setting Amam(00 gamma)0s0. The cell parameters for this incommensurate cell are a = 382 (1), b = 7.600 (2), c = 5.525 (2) Angstrom, q = [0.616 (5), 0, 0]. The structural refinements were carried out on a multiply twinned specimen. The R factors were 0.037 for the incommensurate refinement and 0.046 for one commensurate approximation. The refinements unambiguously show that the modulation is caused by the step-like modulation of one Mn site, which is accompanied by small displacive modulations of the basic lattice. The incommensurate nature of the modulation is manifested in a slight splitting of fifth-order satellites, visible in electron diffraction.
机译：标题化合物结晶为B8型结构的略微不协调的结晶。在基本的NiAs结构中，大约60％的三角锥状间隙以有序方式充满Mn原子。最高对应空间组是Pbnm（Pnma，编号62），其单元参数a = 21.9114（4），b = 7.6003（5），c = 5.5247（5）埃。不等结构的四维超空间组为Cmcm（alpha 00）0s0（编号63.8），常规设置为Amam（00 gamma）0s0。此不相称像元的像元参数为a = 382（1），b = 7.600（2），c = 5.525（2）埃，q = [0.616（5），0，0]。在多对孪晶试样上进行结构改进。对于不相称的精细化，R因子为0.037，对于相称的近似，R因子为0.046。改进明确地表明，该调制是由一个Mn位点的阶梯状调制引起的，同时伴随有基本晶格的小位移调制。在电子衍射中可以看到，五阶卫星的轻微分裂表明了调制的不对称性。

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