Röttger K, Endriss A, Ihringer Jörg, Doyle S, Kuhs W F
Institut für Kristallographie, Universität Tübingen, D-72070 Tübingen, Germany.
Acta Crystallogr B. 2012 Feb;68(Pt 1):91. doi: 10.1107/S0108768111046908. Epub 2012 Jan 6.
In a previous paper we reported the lattice constants and thermal expansion of normal and deuterated ice Ih [Röttger et al. (1994). Acta Cryst. B 50, 644-648]. Synchrotron X-ray powder diffraction data were used to obtain the lattice constants and unit-cell volumes of H(2)O and D(2)O ice Ih in the temperature range 15-265 K. A polynomial expression was given for the unit-cell volumes. It turns out that the coefficients quoted have an insufficient number of digits to faithfully reproduce the volume cell data. Here we provide a table with more significant digits. Moreover, we also provide the coefficients of a polynomial fit to the previously published a and c lattice constants of normal and deuterated ice Ih for the same temperature range.
在之前的一篇论文中，我们报道了普通冰和重水冰Ih的晶格常数及热膨胀情况[Röttger等人，(1994)。《晶体学报》B辑50卷，644 - 648页]。利用同步加速器X射线粉末衍射数据获得了15 - 265 K温度范围内H₂O和D₂O冰Ih的晶格常数及晶胞体积。给出了晶胞体积的多项式表达式。结果发现，所引用的系数有效数字位数不足，无法准确再现晶胞数据。在此我们提供一个具有更多有效数字的表格。此外，我们还给出了在相同温度范围内，对之前发表的普通冰和重水冰Ih的a和c晶格常数进行多项式拟合的系数。
