Crystal structure refinement of a sepiolite/indigo Maya Blue pigment using molecular modelling and synchrotron diffraction

European Journal of Mineralogy

Volumn 23, Issue 3, 2011, Pages 449-466

  Giustetto, Roberto ^a,b   Levy, Davide ^a   Wahyudi, Olivia ^a   Ricchiardi, Gabriele ^a,b   Vitillo, Jenny G ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b Centre of Excellence   (Italy)

Author keywords

Indigo; Maya Blue pigment; Molecular mechanics; Rietveld method; Sepiolite

Indexed keywords

CHEMICAL STABILITY; CLAY MINERALS; DATA ENCAPSULATION; DIFFRACTION; HYDROGEN BONDS; MOLECULAR MECHANICS; MOLECULES; RIETVELD ANALYSIS; RIETVELD METHOD; VAT DYES; X RAY POWDER DIFFRACTION;

CRYSTAL STRUCTURE REFINEMENT; DIFFERENCE-FOURIER MAP; INCLUSION COMPOUNDS; INDIGO; MAYA BLUE PIGMENT; SEPIOLITE; SYNCHROTRON DIFFRACTION; SYNCHROTRON X RAY POWDER DIFFRACTION;

CRYSTAL STRUCTURE;

CONFERENCE PROCEEDING; CRYSTAL STRUCTURE; DYE; HYDROGEN; MOLECULAR ANALYSIS; PALYGORSKITE; PIGMENT; RIETVELD ANALYSIS; SEPIOLITE; X-RAY DIFFRACTION; ZEOLITE;

EID: 79960494776     PISSN: 09351221     EISSN: None     Source Type: Journal    
DOI: 10.1127/0935-1221/2011/0023-2105     Document Type: Conference Paper

References (77)

1. Agostini, G., Lamberti, C., Palin, L., Milanesio, M., Danilina, N., Xu, B., Janousch, M., van Bokhoven, J.A. (2010): In situ XAS and XRPD parametric Rietveld refinement to understand dealumination of Y zeolite catalyst. J. Am. Chem. Soc., 132, 667-678.
2. Artioli, G. & Galli, E. (1994): The crystal structures of orthorhombic and monoclinic palygorskite. Mater. Sci. Forum, 166, 647-652.
3. Bailey, S.W., Alietti, A., Brindley, G.W., Formosa, M.L.L., Jasmund, K., Konta, J., Mackenzie, R.C., Nagasawa, K., Rausell-Colom, R.A., Zvyagin, B.B (1980): Summary of Recommendations of AIPEA Nomenclature Committee. Clays Clay Miner., 28, 1, 73-78.
4. Brauner, K. & Preisinger, A. (1956): Structur und Enstehung des sepioliths. Tschermaks Mineralogische und Petrographische Mitteilungen, 6, 1-2.
5. Brown, I.D. & Altermatt, D. (1985): Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database. Acta Cryst. B, 41, 244-247.
6. Caillère, S. & Hénin, S. (1972): Sepiolite. in "The X-ray identification and crystal structures of clay minerals" G. Brown, ed., Mineralogical Society (Clay minerals group), London, 325-342.
7. Chiari, G., Giustetto, R., Ricchiardi, G. (2003): Crystal structure refinements of palygorskite and Maya blue from molecular modeling and powder synchrotron diffraction. Eur. J. Mineral., 15, 21-33. (Pubitemid 36257739)
8. Chiari, G., Giustetto, R., Druzik, J., Dohene, E., Ricchiardi, G. (2008): Pre-Columbian nanotechnology: reconciling the mysteries of the Maya Blue pigment. Appl. Phys. A, 90, 3-7. (Pubitemid 50000052)
9. Cruciani, G. (2006): Zeolites upon heating: factors governing their thermal stability and structural changes. J. Phys. Chem. Solids, 67, 1973-1994. (Pubitemid 44321923)
10. Dalconi, M.C., Alberti, A., Cruciani, G. (2003): Cation migration and structural modification of Co-exchanged ferrierite upon heating: a time-resolved X-ray powder diffraction study. J. Phys. Chem. B, 107, 12973-12980.
11. Dalconi, M.C., Cruciani, G., Alberti, A., Ciambelli, P. (2006): Overloaded Cu-ZSM-5 upon heating treatment: a time resolved X-ray diffraction study. Microporous Mesoporous Mater., 94, 139-147. (Pubitemid 44189939)
12. Dauber-Osguthorpe, P., Roberts, V.A., Osguthorpe, D.J., Wolff, J., Genest, M., Hagler, A.T. (1988): Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system. Proteins, 4, 31-47.
13. Delley, B. (1990): An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys., 92 1, 508-517.
14. De Yta, A. (1976): Análisis térmico diferencial sul Azul Maya. Tesis de maestr̀a, 83p.
15. Doménech, A., Doménech-Carbo, M.T., Vàsquez de Agredos Pascual, M.L. (2006): Dehydroindigo: a new piece into the Maya Blue puzzle from the voltammetry of microparticles approach. J. Phys. Chem. B, 110, 6027-6039.
16. -, -, - (2007): Indigo/dehydroindigo/ palygorskite complex in Maya Blue: an electrochemical approach. J. Phys. Chem. C, 111, 4585-4595.
17. Doménech, A., Doménech-Carbó , M.T., Sànchez Del Ro, M., Vàzquez de Agredos Pascual, M.L. (2009): Comparative study of different indigo-clay Maya Blue-like systems using the voltammetry of microparticles approach. J. Solid State Electrochem., 13, 869-878.
18. Ferraris, G., Makovicky, E., Merlino, S. (2008): Crystallography of modular materials. IUCr. Oxford University Press, Oxford.
19. Fois, E., Gamba, A., Tilocca, A. (2003): On the unusual stability of Maya Blue paint: molecular dynamics simulations. Microporous and Mesoporous Materials, 57, 263-272. (Pubitemid 36178544)
20. Garcia-Romero, E. & Suárez, M. (2010): On the chemical composition of sepiolite and palygorskite. Clays Clay Miner., 58, 1, 1-20.
21. Garcia-Romero, E., Suárez, M., Santarén, J., Alvarez, A. (2007): Crystallochemical characterization of the palygorskite and sepiolite from the Allou Kagne deposit, Senegal. Clays Clay Miner., 55, 6, 606-617. (Pubitemid 351149192)
22. Gettens, R. J. (1962): Maya Blue: an unsolved problem in ancient pigments. Am. Antiq., 27, 557-564.
23. Giustetto, R. & Chiari G. (2004): Crystal structure refinement of palygorskite from neutron powder diffraction. Eur. J. Mineral., 16, 521-532. (Pubitemid 38790778)
24. Giustetto, R. & Wahyudi, O. (2011): Sorption of red dyes on palygorskite: synthesis and stability of red/purple Mayan nanocomposites. Microporous Mesoporous Mater, 142, 221-235.
25. Giustetto, R., Llabres I Xamena, F., Ricchiardi, G., Bordiga, S., Damin, A., Chierotti, M., Gobetto, R. (2005): Maya Blue: a computational and spectroscopic study. J. Phys. Chem. B, 109, 41, 19360-19368. (Pubitemid 41541142)
26. Giustetto, R., Levy, D., Chiari, G. (2006): Crystal structure refinement of Maya Blue pigment prepared with deuterated indigo, using neutron powder diffraction. Eur. J. Mineral., 18, 629-640.
27. Giustetto, R., Seenivasan, K., Bordiga, S. (2010): Spectroscopic characterization of a sepiolite-based Maya Blue pigment. Periodico di Mineralogia, 79, 21-37.
28. Guggenheim, S. & Eggleton R.A. (1988): Crystal Chemistry, classification and identification of modulated layer silicates. Rev. Mineral., 19, 675-725.
29. Hormillosa, C., Healy, S., Tamon, S., Brown, I.D. (1993): Bond valence calculator. Institute for Materials Research, Mc Master University, Hamilton, ON.
30. Hayashi, H., Otsuka, R., Imai, N. (1969): Infrared study of sepiolite and palygorskite on heating. Am. Mineral., 54, 1613-1624.
31. Hubbard, B., Wenxing, K., Moser, A., Facey, G.A., Detellier, C. (2003): Structural study of Maya Blue: textural, thermal and solid-state multinuclear magnetic resonance characterization of the palygorskite-indigo and sepiolite-indigo adducts. Clays Clay Miner., 51, 3, 318-326. (Pubitemid 36803848)
32. Jeffrey, G.A. (1997): An introduction to hydrogen bonding. Oxford University Press, Oxford.
33. Jones, B.F. & Galan, E. (1988): Palygorkite and sepiolite. in "Hydrous phyllosilicates" S.W. Bailey, ed., Rev. Mineral., 19, Mineralogical Society of America, Washington, DC, 631-674.
34. Kakkar, R., Kapoor, P.N., Klabunde, K.J. (2004): Theoretical study of the adsorption of formaldehyde on magnesium oxide nanosurfaces: size effects and the role of low-coordinated and defect sites. J. Phys. Chem. B, 108, 18140-18148.
35. Kitayama, Y., Kamimura, M., Wakui, K., Kanamori, M., Kodama, T., Abe, J. (1999): Cyclodehydration of diethylene glycol (DEG) catalyzed by clay mineral sepiolite. J. Mol. Cat. A: Chem., 142, 237-245.
36. Kleber, R., Masschelein-Kleiner, L., Thissen, J. (1967): Étude et identification du "Bleu Maya". Stud. Conservat., 12, 41-55.
37. Krekeler, M.P.S. & Guggenheim, S. (2009): Defects in microstructure in palygorskite-sepiolite minerals: a transmission electron microscopy (TEM) study. Appl. Clay Sci., 39, 98-105. (Pubitemid 351396156)
38. Ladd, M.F.C. & Palmer, R.A. (1977): Structure determination by Xray crystallography. Plenum Press, New York/London, 292.
39. Larson, A.C. & Von Dreele, R.B. (2000): General Structure Analysis System (GSAS), Los Alamos National Laboratory Report LAUR 86-748.
40. Lokanatha, S., Mathur, B.K., Samantaray, B.K., Bhattacherjee, S. (1985): Dehydration and phase transformation in sepiolite - a radial distribution analysis study. Z. Kristallogr., 171, 69-79.
41. Manciu, F.S., Ramirez, A., Durrer, W., Govani, J., Chianelli, R.R. (2008): Spectroscopic analysis of a dye-mineral composite - a Raman and FT-IR study. J. Raman Spectrosc., 39, 1257-1261.
42. Martucci, A., Guzman-Castillo M.D.L., Di Renzo, F., Fajula, F., Alberti, A (2007): Reversible Channel Deformation of Zeolite Omega during Template Degradation Highlighted by in Situ Timeresolved Synchrotron Powder Diffraction. Microporous Mesoporous Mater., 104, 257-268. (Pubitemid 47161067)
43. Materials Studio 5.0 (2009): DMol3 module. Accelrys Incorporated, San Diego, CA.
44. McCusker, L.B. (2005): IUPAC Nomenclature for ordered microporous and mesoporous materials and its application to nonzeolite microporous mineral phases. Rev. Mineral. Geochem., 57, 1-16. (Pubitemid 41555156)
45. Nagata, H., Shimoda, S., Sudo, T. (1974): On dehydration of bound water of sepiolite. Clays Clay Miner., 22, 285-293.
46. Nagy, B. & Bradley, W.F. (1955): The structural scheme of sepiolite. Am. Mineral., 40, 885-892.
47. Nelson, D. & Guggenheim, S. (1993): Inferred limitations to the oxidation of Fe in chlorite: a high-temperature single-crystal Xray study. Am. Mineral., 78, 1197-1207. (Pubitemid 24423671)
48. Norby, P., Poshni, F.I., Gualtieri, A.F., Hanson, J.C., Grey, C.P. (1998): Cation migration in zeolites: an in situ powder diffraction and MAS NMR study of the structure of zeolite Cs(Na)-Y during dehydration. J. Phys. Chem. B, 102, 839-856. (Pubitemid 128600622)
49. Ovarlez, S., Chaze, A.M., Giulieri, F., Delamare, F. (2006): Indigo chemisorption in sepiolite. Application to Maya Blue formation. Comptes Rendus Chimie, 9, 1243-1248. (Pubitemid 44309461)
50. Ovarlez, F., Giulieri, S., Chaze, A.M., Delamare, F., Raya, J., Hirschinger, J. (2009): The incorporation of indigo molecules in sepiolite tunnels. Chem. Eur. J., 15, 11326-11332.
51. Polette-Niewold, L.A., Manciu, F.S., Torres, B., Alvarado Jr., M., Chianelli, R.R. (2007): Organic/inorganic complex pigments: ancient colors Maya Blue. J. Inorg. Biochem., 101, 1958-1973. (Pubitemid 47576212)
52. Post, J.E., Heaney, P.J. (2008): Synchrotron powder diffraction study of the structure and dehydration behavior of palygorskite. Am. Mineral., 93, 667-675.
53. Post, J.E., Bish, D.L., Heaney P.J. (2007): Synchrotron powder Xray diffraction study of the structure and dehydration behavior of sepiolite. Am. Mineral., 92, 91-97. (Pubitemid 46139557)
54. 2O)6]2+ + [PHO3]2- Acta Cryst., C50, 342-346.
55. Preisinger, A. (1959): X-ray study of the structure of sepiolite. Clays Clay Miner., 6, 61-67.
56. - (1963): Sepiolite and related compounds: its stability and application. Clays Clay Miner., 10, 365-371.
57. Rautureau, M. & Tchoubar, C. (1976): Structural analysis of sepiolite by selected area electron diffraction - relations with physicchemical properties. Clays Clay Miner., 24, 43-49.
58. Raya, J., Hirschinger, J., Ovarlez, S., Giulieri, F., Chaze, A.M., Delamare, F. (2010): Insertion of indigo molecules in the sepiolite structure as evidenced by 1H -29Si heteronuclear correlation spectroscopy. Phys. Chem. Chem. Phys., 12, 43, 14508-14514.
59. Reinen, D., Köhl, P., Muller, C. (2004): Colour centres in "Maya Blue" - the incorporation of organic pigment molecules into the palygorskite lattice. Zeitschrift für anorganische und allgemeine Chemie, 630, 97-103. (Pubitemid 38125383)
60. Reyes-Valerio, C. (1993): De Bonampak al Templo Mayor: el Azul Maya en Mesoamerica. Siglo XXI Editores.
61. Rietveld, H.M. (1967): Line profiles of neutron powder-diffraction peaks for structure refinement. Acta Crystallogr., 22, 151-152.
62. - (1969): A profile refinement method for nuclear and magnetic structures. J. Appl. Crystallogr., 2, 65-71.
63. Ruiz, R., Del Moral, J.C., Pesquera, C., Benito, I., González, F. (1996): Reversible folding in sepiolite: study by thermal and textural analysis. Thermochim. Acta, 279, 103-110. (Pubitemid 126320768)
64. Sanchez Del Ro, M., Martinetto, P., Reyes-Valerio, C., Dooryhée, E., Suárez, M. (2006): Synthesis and acid resistance of Maya Blue pigment. Archaeometry, 48, 1, 115-130.
65. Sanchez Del Rio, M., Boccaleri, E., Milanesio, M., Croce, G., Van Beek, W., Tsiantos, C., Chryssikos, D., Gionis, V., Kacandes, G.H., Suarez, M., Garcia-Romero, E. (2009): A combined synchrotron powder diffraction and vibrational study of the thermal treatment of palygorskite-indigo to produce Maya Blue. J. Mater. Sci., 44, 5524-5536.
66. Serna, C., Ahlrichs, J.L., Serratosa, J.M. (1975): Folding in sepiolite crystals. Clays Clay Miner., 23, 452-457.
67. Shannon, R.D. (1976): Revised effective ionic radii and systematic studies in halides and chalcogenides. Acta Crystallogr., A32, 751-767.
68. Thompson, P., Cox, D.E., Hastings, J.B. (1987): Rietveld refinement of Debye-Scherrer synchrotron data from Al2O3. J. Appl. Crystallogr., 20, 79-83.
69. Tilocca, A. & Fois, E. (2009): The colour and stability of Maya Blue: TDDFT calculations. J. Phys. Chem. C, 113, 8683-8687.
70. Toby, B.H. (2001): EXPGUI, a graphical user interface for GSAS. J. Appl. Crystallogr., 34, 210-213. (Pubitemid 32290310)
71. Ugliengo, P. (2006): MOLDRAW: a program to display and manipulate molecular and crystal structures. Torino. Available at: http:www.moldraw.unito. it
72. Ugliengo, P., Viterbo, D., Chiari, G. (1993): MOLDRAW: molecular graphics on a personal computer. Kristallographie 207, 9.
73. Van Olphen, H. (1966): Maya Blue: a clay-organic pigment? Science, 154, 645-646.
74. 2O)6] (XO4), where M = Rb, Tl and X = P, As. Cryst. Res. Technol. 43, 12, 1286-1291, DOI 10.1002/crat.200800403.
75. Weir, M.R., Kuang, W., Facey, G.A., Detellier, C. (2002): Solidstate nuclear magnetic resonance study of sepiolite and partially dehydrated sepiolite. Clays Clay Miner., 50, 240-247.
76. Witke, K., Brzezinka, K.W., Lamprecht, I. (2003): Is the indigo molecule perturbed in planarity by matrices? J. Mol. Struct., 661-662, 235-238. (Pubitemid 38169056)
77. Yu, D. & Xue, D. (2006): Bond analyses of borates from the Inorganic Crystal Structure Database. Acta Cryst. B, 62, 702, 709.