University of Huddersfield Repository Synthesis, conductivity and structural aspects of Nd3Zr2Li7−3xAlxO12
University of Huddersfield Repository Synthesis, conductivity and structural aspects of Nd3Zr2Li7−3xAlxO12
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本文报道了一种新的四方晶系石榴石相Nd 3 Zr 2Li 7 O 12的合成、结构和锂离子导电性。与其他四配位石榴石系统一样，Li在四面体和畸变八面体位置上是有序的，因此Li离子电导率较低。为了提高母体材料的离子电导率，我们还研究了Al掺杂以降低Li含量，Nd3Zr2Li5.5Al0.5O12，从而在Li亚晶格上引入无序。这被发现是成功的，导致单位晶胞对称性从四方晶系到立方晶系的变化，以及增强的Li离子电导率。中子衍射研究表明，铝被引入到理想的四面体石榴石网站，网站偏好也支持的计算机模拟研究的结果。还研究了水分对这些系统电导率的影响，结果表明在低温下发生了显著变化，这与潮湿大气中的质子贡献一致。根据这些观察结果，计算模型表明Li + /H +交换过程具有有利的交换能量。
In this paper we report the synthesis, structure and Li ion conductivity of a new tetragonal garnet phase Nd 3 Zr 2 Li 7 O 12 . In line with other tetragonal garnet systems, the Li is shown to be ordered in the tetrahedral and distorted octahedral sites, and the Li ion conductivity is consequently low. In an e ff ort to improve the ionic conductivity of the parent material, we have also investigated Al doping to reduce the Li content, Nd 3 Zr 2 Li 5.5 Al 0.5 O 12 , and hence introduce disorder on the Li sublattice. This was found to be successful leading to a change in the unit cell symmetry from tetragonal to cubic, and an enhanced Li ion conductivity. Neutron di ff raction studies showed that the Al was introduced onto the ideal tetrahedral garnet site, a site preference also supported by the results of computer modelling studies. The e ff ect of moisture on the conductivity of these systems was also examined, showing signi fi cant changes at low temperatures consistent with a protonic contribution in humid atmospheres. In line with these observations, computational modelling suggests favourable exchange energy for the Li + /H + exchange process.