Sciences Chimiques de Rennes, UMR 6226 CNRS, Université de Rennes 1-Ecole Nationale Supérieure de Chimie de Rennes, Avenue du Général Leclerc, CS 50837, 35708 Rennes Cedex 7, France.
Inorg Chem. 2011 May 16;50(10):4378-83. doi: 10.1021/ic102473s. Epub 2011 Apr 21.
The dehydration process of VOPO(4)·2H(2)O occurs in two steps corresponding to successive elimination of the two crystallographically distinct water molecules. The intermediate phase VOPO(4)·H(2)O has been stabilized for X-ray powder diffraction studies. The resulting data suggest a tetragonal cell (a = 6.2203(2) Å and c = 6.18867(7) Å), but an important anisotropy in the line broadening points out the necessity of considering a not perfectly organized structure. Because of the layered structure of this compound, density functional theory calculations including dispersion corrections have been carried out to evaluate the possible presence of stacking faults. The results of these calculations give information about the nature of the translations and their probabilities using a Boltzmann distribution. DIFFaX+ simulations of the X-ray powder diffraction pattern have been carried out using the results of the theoretical calculations and confirm the presence and nature of stacking faults.
VOPO(4)·2H(2)O 的脱水过程分两步进行，对应于两个结晶学上不同的水分子的相继消除。中间相 VOPO(4)·H(2)O 已被稳定下来，可用于 X 射线粉末衍射研究。所得数据表明该物质具有四方晶胞（a = 6.2203(2) Å 和 c = 6.18867(7) Å），但线宽的各向异性表明需要考虑一个结构并非完全有序的情况。由于该化合物具有层状结构，进行了包括色散校正在内的密度泛函理论计算，以评估可能存在的堆叠缺陷。这些计算的结果使用玻尔兹曼分布提供了有关平移的性质及其概率的信息。使用理论计算的结果对 X 射线粉末衍射图进行了 DIFFaX+模拟，证实了堆叠缺陷的存在和性质。
