Ionic diffusion mastering using crystal-chemistry parameters: τ-Cu1/2Ag1/2V2O5 structure determination and comparison with refined δ-AgxV2O5 and ε-CuxV2O5 ones
Ionic diffusion mastering using crystal-chemistry parameters: τ-Cu1/2Ag1/2V2O5 structure determination and comparison with refined δ-AgxV2O5 and ε-CuxV2O5 ones
复制标题
使用晶体化学参数进行离子扩散掌握：τ-Cu1/2Ag1/2V2O5 结构测定以及与精制 δ-AgxV2O5 和 ε-CuxV2O5 结构的比较
DOI：
10.1016/j.jssc.2009.03.017
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发表时间：
2009
影响因子：
3.3
通讯作者：
J. Galy
中科院分区：
文献类型：
--
作者：
P. Rozier;M. Dollé;J. Galy
tau-Ag{sub 1/2}Cu{sub 1/2}V{sub 2}O{sub 5}化合物在单斜晶系空间群C2/m中结晶，晶胞参数a=11.757(4) a, b=3.6942(5) a, c=9.463(2) a, β =114.62(2){sup O}。结构由V{sub 4}O{sub 10} D4双层构成。银离子和铜离子位于两个不同的含氧隧道中。电子密度图的检查表明，当银离子位于确定的晶体位置时，铜离子在整个隧道中完全离域。通过与delta-Ag{sub x}V{sub 2}O{sub 5}和epsilon-Cu{sub x}V{sub 2}O{sub 5}精细化结构的比较，可以定义控制离子离域的晶体化学参数，并为从结构考虑预测预期的电行为提供线索，目的是使结构设计成为可能，以增强客体反应性。-图形摘要：客体物种的性质和数量对其各自定位的作用铜离子和扩散途径完全脱位的证据可视化显示省略
tau-Ag{sub 1/2}Cu{sub 1/2}V{sub 2}O{sub 5} compound crystallises in the monoclinic system space group C2/m with cell parameters a=11.757(4) A, b=3.6942(5) A, c=9.463(2) A, and beta=114.62(2){sup o}. The structure is build up with V{sub 4}O{sub 10} D4 double layer. The silver and copper ions are located in two different oxygenated tunnels. Examination of electronic density maps shows that while the silver ions are located in defined crystallographic sites, the copper ones are fully delocalised over the whole tunnel. Comparison with delta-Ag{sub x}V{sub 2}O{sub 5} and epsilon-Cu{sub x}V{sub 2}O{sub 5} refined structure allows to define crystal chemistry parameters governing the ionic delocalisation and give clues to predict from structural consideration the expected electrical behaviour with the aim to make possible a structural design to enhance guest species reactivity. - Graphical abstract: The role of nature and amount of guest species on their respective localisation Evidence for full delocalisation of copper ions and diffusion pathways visualisation Display Omitted