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Crystal structure of a high‐pressure phase of magnesium chloride hexahydrate determined by in‐situ X‐ray and neutron diffraction methods
Author(s) -
Yamashita Keishiro,
Komatsu Kazuki,
Hattori Takanori,
Machida Shinichi,
Kagi Hiroyuki
Publication year - 2019
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229619014670
Subject(s) - neutron diffraction , rietveld refinement , crystal structure , crystallography , powder diffraction , phase (matter) , magnesium , diffraction , x ray crystallography , materials science , deuterium , crystal (programming language) , chemistry , optics , metallurgy , physics , programming language , organic chemistry , quantum mechanics , computer science
A high‐pressure phase of magnesium chloride hexahydrate (MgCl 2 ·6H 2 O‐II) and its deuterated counterpart (MgCl 2 ·6D 2 O‐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(H 2 O) 6 octahedra. These structural features reflect the strain in the high‐pressure phases of MgCl 2 hydrates.