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Determination of the Hydrogen Positions in the Novel Barium Boroarsenate Ba[B 2 As 2 O 8 (OH) 2 ] by Combined Single Crystal X‐ray and Powder Neutron Investigations
Author(s) -
Lieb Alexandra,
Weller Mark T.
Publication year - 2017
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201700226
Subject(s) - single crystal , neutron diffraction , crystallography , hydrogen , materials science , barium , crystal structure , analytical chemistry (journal) , x ray crystallography , spectroscopy , diffraction , crystal (programming language) , powder diffraction , chemistry , optics , physics , programming language , organic chemistry , chromatography , quantum mechanics , computer science , metallurgy
The boroarsenate Ba[B 2 As 2 O 8 (OH) 2 ] was obtained by the reaction of NH 4 H 2 AsO 4 , B(OH) 3 and BaBr 2 · 2H 2 O in the melt. Ba[B 2 As 2 O 8 (OH) 2 ] was obtained as thin colorless needles, together with spherical crystals of BAsO 4 as by‐product, grown on a pellet of Ba[BAsO 5 ]. The products could be separated mechanically. For neutron scattering experiments a sample was prepared with 11 B(OH) 3 as a starting material. The crystal structure of Ba[B 2 As 2 O 8 (OH) 2 ] was determined by single‐crystal X‐ray diffraction and exhibits a layer structure with an unprecedented layer topology. The exact positions of the hydrogen atoms were determined using combined single‐crystal X‐ray and powder neutron diffraction investigations. Ba[B 2 As 2 O 8 (OH) 2 ] was further characterized by IR spectroscopy and EDX analysis.