A new calcium sulfate hemi-hydrate

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  • Axel Nørlund Christensen, Crystal Chemistry, Højkolvej 7, Denmark
  • Torben R Jensen
  • André Nonat, Université de Bourgogne, France
  • Department of Chemistry
  • Interdisciplinary Nanoscience Center
Calcium sulfate hydrates receive significant attention due to numerous large scale industrial applications. There has been a long debate on the possible existence of two gypsum hemi-hydrate polymorphs, denoted alpha- and beta-CaSO(4).0.5H(2)O. In this work, a new crystal structure of calcium sulfate hemi-hydrates is presented, denoted beta-CaSO(4).0.5H(2)O. The structure was solved using powder neutron diffraction data, the space group is P3(1) and the unit cell in a hexagonal setting a = 6.9268(1), c = 12.7565(3) A. The structure has two calcium-oxygen coordination polyhedra: Ca1 is eight coordinated and has Ca-O bond lengths in the range 2.31(3) to 2.89(2) A and Ca2 is nine coordinated and has one Ca-O(water) bond length of 2.43(3) A, and eight Ca-O bonds in the range 2.30(4) to 2.86(4) A. Two sulfate ions have S-O bonds in the range 1.47(3) to 1.49(4) A, and 1.47(3) to 1.50(3) A, respectively. The water molecule forms a hydrogen bond of 2.55(4) A to an oxygen atom in one of the sulfate ions. The structure of the hemi-hydrate beta-CaSO(4).0.5H(2)O has one-dimensional channels running parallel to the c-axis where the water molecules are located. This relates the structures of alpha- and beta-CaSO(4).0.5H(2)O and soluble anhydrite AIII-CaSO(4), which all have similar channel structures. The water molecules in the structure of beta-CaSO(4).0.5H(2)O are packed in the channels with a three fold (3(1)) symmetry in a different way as compared to the pseudo hexagonal found in the structure of alpha-CaSO(4).0.5H(2)O.
Original languageEnglish
JournalDalton Transactions (Print Edition)
Volume39
Issue8
Pages (from-to)2044-2048
Number of pages5
ISSN1477-9226
DOIs
Publication statusPublished - 28 Feb 2010

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