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Neutron powder diffraction studies of sulfuric acid hydrates. I. The structure of sulfuric acid hemitriskaidekahydrate D2SO4 center dot 6 1/2D(2)O

Fortes, AD; Wood, IG; Knight, KS; (2006) Neutron powder diffraction studies of sulfuric acid hydrates. I. The structure of sulfuric acid hemitriskaidekahydrate D2SO4 center dot 6 1/2D(2)O. J CHEM PHYS , 125 (14) , Article 144510. 10.1063/1.2356860.

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Abstract

We report the first neutron diffraction data from D(2)SO(4)(.)6 1/2D(2)O. The crystal is monoclinic, space group Cm, with four formula units per unit cell. At 4.2 K the unit cell dimensions are a = 6.253 26(4) angstrom, b= 26.813 62(10) angstrom, c= 5.908 45 (2) angstrom, and beta = 112.1939 (3)degrees [V= 917.286(6) angstrom(3) and rho((deuterated)) = 1664.14(2) kg m(-3)]. The deuteron positions refined from the neutron data are in agreement with those established by single crystal x-ray analysis [D. Mootz and A. Merschenz-Quack, Z. Naturforsch. B 42, 1231 (1987)], but not with those found from the ab initio simulation of Hirsch and Ojamae [Acta Crystallogr, Sect. B: Struct. Sci. 60, 179 (2004)]. The crystal consists of SO42-, D3O+ ions, and D2O molecules hydrogen bonded to form a layered structure in which sheets of "icelike" D3O+ and D2O are separated by layers of opposing SO42- tetrahedra. (c) 2006 American Institute of Physics.

Type:Article
Title:Neutron powder diffraction studies of sulfuric acid hydrates. I. The structure of sulfuric acid hemitriskaidekahydrate D2SO4 center dot 6 1/2D(2)O
DOI:10.1063/1.2356860
Keywords:CRYSTAL-STRUCTURE, HYDROGEN-BOND, ICE-II, TEMPERATURES
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences

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