Wunschel M, Dinnebier R E, Carlson S, van Smaalen S
Laboratory of Crystallography, University of Bayreuth, D-95440 Bayreuth, Germany.
Acta Crystallogr B. 2001 Oct;57(Pt 5):665-72. doi: 10.1107/s0108768101011685. Epub 2001 Sep 29.
The crystal structures of Nb3Te4 and InxNb3Te4 [x = 0.539 (4)] are reported for a series of pressures between 0 and 40 GPa. Both compounds crystallize in space group P6(3)/m with a = b = 10.671 and c = 3.6468 A for Nb3Te4, and a = b = 10.677 and c = 3.6566 A for InxNb3Te4 at ambient conditions. Phase transitions were not observed. High-pressure X-ray powder diffraction was measured using a diamond anvil cell and synchrotron radiation. Full Rietveld refinements provided the values of the lattice parameters and the values of the atomic coordinates at each pressure. The bulk modulus is found as K(0) = 70 (5) GPa for Nb3Te4 and as K(0) = 73 (4) GPa for InxNb3Te4. The analysis of the pressure dependences of the detailed crystal structures shows that the compression along c involves the folding up of the quasi-one-dimensional zigzag chains of Nb. The compression perpendicular to c is entirely due to the reduction of the diameter of the channels. The presence of intercalated In atoms is found to have hardly any influence on the compression behaviour up to 40 GPa.
报道了Nb₃Te₄和InₓNb₃Te₄ [x = 0.539 (4)]在0至40 GPa一系列压力下的晶体结构。在环境条件下，两种化合物均结晶于空间群P6(3)/m，Nb₃Te₄的a = b = 10.671 Å，c = 3.6468 Å；InₓNb₃Te₄的a = b = 10.677 Å，c = 3.6566 Å。未观察到相变。使用金刚石对顶砧池和同步辐射进行高压X射线粉末衍射测量。通过全Rietveld精修得到了每个压力下的晶格参数值和原子坐标值。发现Nb₃Te₄的体模量为K(0) = 70 (5) GPa，InₓNb₃Te₄的体模量为K(0) = 73 (4) GPa。对详细晶体结构的压力依赖性分析表明，沿c轴的压缩涉及Nb的准一维之字形链的折叠。垂直于c轴的压缩完全是由于通道直径的减小。发现插入的In原子的存在对高达40 GPa的压缩行为几乎没有任何影响。
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