OH-F disorder in non-centrosymmetric Zn-2(BO3)(OH)(0.75)F-0.25: ab initio structure determination and NMR study; comparison with tridymite and fluoride borates

Authors
Corbel, G Suard, E Emery, J Leblanc, M
Citation
G. Corbel et al., OH-F disorder in non-centrosymmetric Zn-2(BO3)(OH)(0.75)F-0.25: ab initio structure determination and NMR study; comparison with tridymite and fluoride borates, J ALLOY COM, 305(1-2), 2000, pp. 49-57
Citations number
29
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF ALLOYS AND COMPOUNDS
ISSN journal
09258388 → ACNP
Volume
305
Issue
1-2
Year of publication
2000
Pages
49 - 57
Database
ISI
SICI code
0925-8388(20000606)305:1-2<49:ODINZA>2.0.ZU;2-M
Abstract
The crystal structure of Zn-2(BO3)(OH)(0.75)F-0.25 is determined ab initio from X-ray and neutron powder data. The unit cell is monoclinic, space grou p P2(l) (no. 4), Z=2, with a=6.8738(4) Angstrom, b=4.9178(2) Angstrom, c=5. 7018(3) Angstrom, beta=98.829(3) degrees, V=190.46(3) Angstrom(3) (neutron powder data). Alternating up and down ZnO3(OH,F) tetrahedra and triangular BO33- groups built corrugated layers. Their connection by hydroxyl ions giv es a 3D network similar to that of tridymite. The statistical distribution of fluorine and hydroxyl in infinite chains is evidenced by magical angle s pinning-NMR spectroscopy. (C) 2000 Elsevier Science S.A. All rights reserve d.