Hostname: page-component-78c5997874-mlc7c Total loading time: 0 Render date: 2024-11-18T01:23:20.907Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access Rights & Permissions [Opens in a new window]

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Barbier, J., Penin, N. and Cranswick, L. M.D. (2005). “Melilite-type borates Bi2ZnB2O7 and CaBiGaB2O7,” Chem. Mater.CMATEX10.1021/cm0503073 17(12), 3130–3136.Google Scholar
Barbier, J. and Cranswick, L. M.D. (2006). “The non-centrosymmetric borate oxides MBi2B2O7 (M=Ca,Sr),” J. Solid State Chem.JSSCBI10.1016/j.jssc.2006.08.037 179(12), 3958–3964.Google Scholar
Barbier, J., Penin, N., Denoyer, A., and Cranswick, L. M. D. (2005). “BaBiBO4, a novel non-centrosymmetric borate oxide,” Solid State Sci.SSSCFJ10.1016/j.solidstatesciences.2004.11.031 7(9), 1055–1061.Google Scholar
Bubnova, R. S., Krivovichev, S. V., Filatov, S. K., Egorysheva, A. V., and Kargin, Y. F. (2007). “Preparation, crystal structure and thermal expansion of a new bismuth barium borate, BaBi2B4O10,” J. Solid State Chem.JSSCBI 180(2), 596–603.Google Scholar
Carta, D., Qiu, D., Guerry, P., Ahmed, I., Abou Neel, E. A. A., Knowles, J. C., Smith, M. E., and Newport, R. J. (2008). “The effect of composition on the structure of sodium borophophate glasses,” J. Non-Cryst. SolidsJNCSBJ 354(31), 3671–3677.CrossRefGoogle Scholar
Chen, X., Zuo, J., Chang, X., Zhao, Y., Zang, H., and Xiao, W. (2006). “Synthesis and crystal structure of a novel ternary oxoborate, PbBiBO4,” J. Solid State Chem.JSSCBI 179(10), 3191–3195.Google Scholar
Duer, M. J. (2004). Introduction to Solid-State NMR spectroscopy (Blackwell, Oxford).Google Scholar
Egorysheva, A. V., Volodin, V. D., and Skorikov, V. M. (2008). “Calcium bismuth borates in the CaO–Bi2O3–B2O3 system,” Inorg. Mater.INOMAF 44(1), 70–75.Google Scholar
Favre-Nicolin, V. and Cerny, R. (2002). “FOX, ‘Free Objects for Crystallography’: a modular approach to ab initio structure determination from powder diffraction,” J. Appl. Crystallogr.JACGAR10.1107/S0021889802015236 35, 734–743.CrossRefGoogle Scholar
Favre-Nicolin, V. and Cerny, R. (2004). “A better FOX: using flexible modeling and maximum likelihood to improve direct-space ab initio structure determination from powder diffraction,” Z. Kristallogr.ZEKRDZ 219, 847–856.CrossRefGoogle Scholar
Grice, J. D., Burns, P. C., and Hawthorne, F. C. (1999). “Borate minerals II. A hierarchy of structures based on the borate fundamental building block,” Can. Mineral.CAMIA6 37(3), 731–762.Google Scholar
Prasad, S. C., Clark, T. M., Sefzik, T. H., Kwak, H-T., Gan, Z., and Grandinetti, P. J. (2006). “Solid state multinuclear magnetic resonance investigation of Pyrex,” J. Non-Cryst. SolidsJNCSBJ10.1016/j.jnoncrysol.2006.02.085, 352(26–27), 2834–2840.CrossRefGoogle Scholar
Reshak, A. H., Auluk, S., and Kitik, I. V. (2008). “Linear and nonlinear optical susceptibilities of a novel borate oxide BaBiBO4: Theory and experiment,” J. Solid State Chem.JSSCBI10.1016/j.jssc.2008.01.018 181(4), 789–795.Google Scholar
Rodriguez-Carvajal, J. (2007). FULLPROF.2k version 3.80, Institut Laue-Langevin, Grenoble, France.Google Scholar
Visser, J. W. (1969). “A fully automatic program for finding the unit cell from powder data,” J. Appl. Crystallogr.JACGAR 2, 89–95.Google Scholar