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Ab initio structure determination of SrBi2OB4O9 by powder X-ray/neutron diffraction and NMR spectroscopy

Published online by Cambridge University Press:  29 February 2012

J. Barbier ,
L. J. M. Davis ,
G. R. Goward  and
L. M. D. Cranswick
J. Barbier
Affiliation:
Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada
L. J. M. Davis
Affiliation:
Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada
G. R. Goward
Affiliation:
Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada
L. M. D. Cranswick
Affiliation:
Canadian Neutron Beam Centre, National Research Council, Chalk River, Ontario K0J 1J0, Canada
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Abstract

SrBi2OB4O9 is a novel centrosymmetric borate oxide forming in the SrO–Bi2O3–B2O3 system. Its crystal structure has been determined ab initio from high-resolution X-ray and neutron powder diffraction data with the help of 11B MAS-NMR data. SrBi2OB4O9 crystallizes with a triclinic unit-cell with a=6.8657(1) Å, b=9.7976(1) Å, c=6.8148(1) Å, α=109.1270(8)°, β=101.8971(8)°, γ=96.1445(8)°, V=416.17(1) Å3, Z=2, space group P-1. Its structure consists of Bi2O4+ layers alternating along the b axis with SrB4O94− layers containing isolated B4O96− (〈2Δ〉Δ) tetraborate anions.

Keywords

SrBi2B4O10SrBi2OB4O9bismuth borate oxideB4O96− tetraborate anionpowder X-ray diffractionpowder neutron diffractionab initio structure determination11B MAS-NMR

Information

Type
New Diffraction Data
Information
Powder Diffraction , Volume 24 , Issue 1 , March 2009 , pp. 35 - 40
Copyright
Copyright © Cambridge University Press 2009

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