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Crystal structures of laihunite and intermediate phases between laihunite-1M and fayalite: Z-contrast imaging and ab initio study

  • Huifang Xu EMAIL logo , Zhizhang Shen , Hiromi Konishi , Pingqiu Fu and Izabela Szlufarska
Published/Copyright: May 15, 2014
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American Mineralogist
From the journal American Mineralogist Volume 99 Issue 5-6

Abstract

Crystals of laihunite from Xiaolaihe of Liaoning Province, northeast China, were studied using selected-area electron diffraction (SAED), high-resolution transmission electron microscopy (HRTEM), and Z-contrast imaging. Z-contrast images directly reveal ordered vacancies in M1 sites. The results confirm early structural models for 1-layer laihunite (or laihunite-1M) with ideal stoichiometry of □0.5Fe2+0.5Fe3+SiO4. 2-layer laihunite and 3-layer laihunite are found to be chemically different from laihunite-1M. The 2-layer laihunite can be viewed as a periodic intergrowth of laihunite and fayalite in the 1:1 ratio. The 3-layer laihunite can be considered to be a periodic intergrowth of laihunite and fayalite in the 1:0.5 ratio along the c-axis. Ideal stoichiometries for the 2-layer structure and the 3-layer structure are □0.5Fe2+2.5Fe3+[SiO4]2 and □1.0Fe2+ 3.0Fe3+2.0[SiO4]3, respectively. The structural intergrowth of the 3-layer laihunite and the 1-layer lahunite results in chemical compositions falling within the range between the two aforementioned structures, such as the chemical formula of □0.4Fe2+ 0.8Fe3+0.8SiO4, reported earlier in the literature. The crystal structures of the 1-layer laihunite (1M), the 2-layer laihunite (2M), and the 3-layer laihunite (3Or) determined from Z-contrast images and ab initio calculations using the density functional theory (DFT) have space groups of P21/b, P21/b, and Pbnm, respectively. The previously reported monoclinic symmetry for the 3-layer laihunite may be an artifact due to overlapping diffraction spots from both, the laihunite-3Or and the laihunite-1M. Our study demonstrates that the method of combining Z-contrast imaging and ab initio calculation can be effectively used for identifying structures of nano-phases in host crystals. Perhaps more importantly, Z-contrast imaging provides a powerful means for direct observation of vacancies and other defects, and may be utilized to map vacancies in Fe3+-bearing olivines, the alignments of which can greatly affect anisotropic diffusion in such structures.

Keywords : Laihunite; vacancy ordering; Z-contrast imaging; DFT; HRTEM; superstructure; olivine; oxidation
Published Online: 2014-5-15
Published in Print: 2014-5-1

© 2014 by Walter de Gruyter Berlin/Boston

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  2. Absence of pressure-induced electron spin-state transition of iron in silicate glasses upon compression
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https://doi.org/10.2138/am.2014.4691
Keywords for this article
Laihunite; vacancy ordering; Z-contrast imaging; DFT; HRTEM; superstructure; olivine; oxidation

Articles in the same Issue

  1. Highlights and Breakthroughs
  2. Absence of pressure-induced electron spin-state transition of iron in silicate glasses upon compression
  3. Dolomite discloses a hidden history of subducting slabs
  4. Crossroads in Earth and Planetary Materials
  5. Crystal structures of laihunite and intermediate phases between laihunite-1M and fayalite: Z-contrast imaging and ab initio study
  6. Minerals in the Human Body
  7. A novel technique for fluorapatite synthesis and the thermodynamic mixing behavior of F-OH apatite crystalline solutions
  8. Volcanic Rocks
  9. The cooling kinetics of plagioclase feldspar as revealed by electron-microprobe mapping
  10. Spinels Renaissance–Past, Present, and Future
  11. High-pressure behavior of thiospinel CuCr2S4
  12. Martian Rocks and Soil
  13. Mössbauer parameters of iron in phosphate minerals: Implications for interpretation of martian data
  14. A temperature-controlled sample stage for in situ micro-X-ray diffraction: Application to Mars analog mirabilite-bearing perennial cold spring precipitate mineralogy
  15. Detection of iron substitution in natroalunite-natrojarosite solid solutions and potential implications for Mars
  16. Articles
  17. Harmunite CaFe2O4: A new mineral from the Jabel Harmun, West Bank, Palestinian Autonomy, Israel
  18. An assessment of the reliability of melt inclusions as recorders of the pre-eruptive volatile content of magmas
  19. Beryllium mineral evolution
  20. Incorporation of Y and REEs in aluminosilicate garnet: Energetics from atomistic simulation
  21. Role of silica for the progress of serpentinization reactions: Constraints from successive changes in mineralogical textures of serpentinites from Iwanaidake ultramafic body, Japan
  22. Ophirite, Ca2Mg4[Zn2Mn23+(H2O)2(Fe3+W9O34)2]·46H2O, a new mineral with a heteropolytungstate tri-lacunary Keggin anion
  23. Bubble formation during decompression of andesitic melts
  24. Manganese carbonate formation from amorphous and nanocrystalline precursors: Thermodynamics and geochemical relevance
  25. Insights into the crystal chemistry of Earth materials rendered by electron density distributions: Pauling’s rules revisited
  26. Adsorption of sulfur dioxide on volcanic ashes
  27. Sulfidation of native gold
  28. Electrical conductivity of synthetic mullite single crystals
  29. In situ Raman spectroscopy identification of the S3̅ ion in S-rich hydrothermal fluids from synthetic fluid inclusions
  30. Melting phase equilibria of model carbonated peridotite from 8 to 12 GPa in the system CaO-MgO-Al2O3-SiO2-CO2 and kimberlitic liquids in the Earth’s upper mantle
  31. Effect of orientation on ion track formation in apatite and zircon
  32. Major, minor, and trace element composition of pyromorphite-group minerals as recorder of supergene weathering processes from the Schwarzwald mining district, SW Germany
  33. Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000 K] temperature and [0, 30 GPa] pressures ranges, at the hybrid HF/DFT theoretical level
  34. Vanadio-oxy-chromium-dravite, NaV3(Cr4Mg2)(Si6O18)(BO3)3(OH)3O, a new mineral species of the tourmaline supergroup
  35. Graţianite, MnBi2S4, a new mineral from the Bǎiţa Bihor skarn, Romania
  36. Letters
  37. Microporous gold: Comparison of textures from Nature and experiments
  38. Valence state partitioning of V between pyroxene and melt for martian melt compositions Y 980459 and QUE 94201: The effect of pyroxene composition and crystal structure
  39. MSA Award Presentations
  40. Presentation of the Mineralogical Society of America Award for 2013 to Wendy Li-Wen Mao
  41. Acceptance of the Mineralogical Society of America Award for 2013
  42. Presentation of the 2013 Roebling Medal of the Mineralogical Society of America to Frank C. Hawthorne
  43. Acceptance of the 2013 Roebling Medal of the Mineralogical Society of America
  44. Presentation of the Distinguished Public Service Award for 2013 of the Mineralogical Society of America to Pierrette Tremblay
  45. Acceptance of the Distinguished Public Service Award for 2013 of the Mineralogical Society of America
  46. Presentation of the Dana Medal of the Mineralogical Society of America for 2014 to Patricia Dove
  47. Acceptance of the Dana Medal of the Mineralogical Society of America for 2014
  48. Book Review
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