Crystal structure of a high-pressure phase of magnesium chloride hexahydrate determined by in-situ X-ray and neutron diffraction methods
Crystal structure of a high-pressure phase of magnesium chloride hexahydrate determined by in-situ X-ray and neutron diffraction methods
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原位 X 射线和中子衍射法测定六水氯化镁高压相的晶体结构
DOI：
10.1107/s2053229619014670
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Kagi Hiroyuki
中科院分区：
文献类型：
--
作者：
Yamashita Keishiro;Komatsu Kazuki;Hattori Takanori;Machida Shinichi;Kagi Hiroyuki
用X射线单晶衍射和粉末中子衍射首次鉴定了六水氯化镁（MgCl_2·6 H_2 O-Ⅱ）和氘代氯化镁（MgCl_2·6D_2 O-Ⅱ）的高压相。基于通过单晶X射线衍射确定的初始结构，通过用于中子衍射图案的Rietveld方法分析晶体结构。该高压相具有与已知的环境压力相类似的框架，但表现出一些结构变化，其中对称性降低是由Mg（H2O）6八面体周围的氢键网络中的细微修改引起的。这些结构特征反映了MgCl 2水合物高压相的应变。
A high-pressure phase of magnesium chloride hexahydrate (MgCl2·6H2O-II) and its deuterated counterpart (MgCl2·6D2O-II) have been identified for the first time by in-situ single-crystal X-ray and powder neutron diffraction. The crystal structure was analyzed by the Rietveld method for the neutron diffraction pattern based on the initial structure determined by single-crystal X-ray diffraction. This high-pressure phase has a similar framework to that in the known ambient-pressure phase, but exhibits some structural changes with symmetry reduction caused by a subtle modification in the hydrogen-bond network around the Mg(H2O)6 octahedra. These structural features reflect the strain in the high-pressure phases of MgCl2 hydrates.