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Direct determination of defect structures

Published/Copyright: July 28, 2010
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 211 Issue 10

Abstract

A procedure for the direct determination of defect structures is presented. The procedure uses the average structure to calculate starting phases. An iterative cycle of inverse Fourier transforms and interpretations of the scattering density is applied. Within each cycle the scattering density is interpreted to yield a structure deviating from the average structure by missing, replaced or shifted atoms. The procedure usually converges after a few cycles and allows a direct determination of substitutional and displacement disorder. By analyzing the correlations between different atoms, extended defects can be recognized. The current results are preliminary and have been limited to an idealized one dimensional situation, under the assumption of a negligible experimental resolution function.

Published Online: 2010-7-28
Published in Print: 1996-10-1

© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München

Articles in the same Issue

  1. Direct determination of defect structures
  2. Neutron diffraction study of β–MnSO3 · 3 D2O anharmonic motion of oxygen and hydrogen, statistical tests of intensity variances, refinement including weak and negative intensities
  3. New phase transitions in the solid solution system (Ca1−xSrx)8[Al12O24](WO4)2
  4. Darstellung und Kristallstruktur von Bisferroceniumhexadecaiodid, [Cp2Fe]2I161
  5. Unusual bonding pattern for formally divalent HgPPh3 fragment in a triangular HgRe2 cluster compound (Ph = phenyl)
  6. Crystal structure of magnesium diselenite, MgSe2O5
  7. Crystal structure of copper bis(uranyl phosphate) octahydrate (metatorbernite), Cu(UO2PO4)2 · 8(H2O)
  8. Crystal structure of calcium titanium ytterbium zirkonium oxide (zirkonolite-2M), Ca0.71Ti1.16Yb0.66Zr1.46O7
  9. Crystal structure of diammonium catena-(monoboro-mono-dihydrogen-diborate monophosphate), (NH4)2[B3PO7(OH)2]
  10. Crystal structure of tripotassium catena-[triboro-monohydrogen-phosphate bis(monohydrogenborate)], K3[B5PO10(OH)3]
  11. Crystal structure of nonasodium bis(hexahydroxogallate) trihydroxide hexahydrate, Na9[Ga(OH)6]2(OH)3 · 6H2O
  12. Crystal structure of (R)-1-acetyl-5-isopropoxy-1,5-dihydro-pyrrol-2-one, C9H13NO3 and its trans-tetracarbonyliron complex, Fe(CO)4 (C9H13NO3)
  13. Crystal structure of (R)-5-isopropoxy-1-(toluene-4-sulfonyl)-1,5-dihydropyrrol-2-one, C14H17NO4S and of its cis-tetracarbonyliron complex, Fe(CO)4(C14H17NO4S)
  14. Crystal structure of C-meso-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraaza-cyclotetradecane-cobalt(II) bis(trifluorosulfonate), (C16H36N2)Co(SO3CF3)2
  15. Crystal structure of trans-cyclohexa[f]-2,3,4,5,5a,9a-hexahydro-4-(2-chloro)-benzoyl-1,4-oxazepin-3-one, C17H20ClNO3
  16. Crystal structure of (5R*,6R*,11S*,12S*-3,8-dimethoxy-14,16-dimethyl-5,6,11,12-tetrahydro-5,12,6,11-bis(iminomethano)-dibenz[a,e]cyclooctane, C22H26N2O2
  17. Crystal structure of 1,8-dihydroxy-3-methyl-9,10-anthracendion, C15H10O4
  18. Crystal structure of stigmast-5-en-3β-ol monohydrate, C29H52O2
  19. Crystal structure of bis(1-amidino-O-methylurea)copper(II) bromide, ((OCH3)C(NH)NHC(NH)NH2)2CuBr2
  20. Crystal structure of [N(-O-carboxyphenyl)iminodiacetato-(trimethylenediamine) cobaltIII)] monohydrate, C14H20CoN3O7
  21. Crystal structure of 3,5-dimethyl-5-diphenylmethylhydantoin, C18H18N2O2
  22. Crystal structure of (β-benzimidiazolyl)proponoic acid, C10H10N2O2
  23. Crystal and molecular structure of 3,3-dichlor-1-(p-chlorophenyl)-4-phenyl-2-azetidinone, C15H10Cl3NO
  24. Crystal structure of (3aR,4R,5S,6R)-4,5,6-tribenzoyloxy-3a,4,5,6-tetra-hydro-3H-cyclopent[c]isoxazol, C27H21NO7
  25. Crystal structure of (2R,3S,1′S)-3-hydroxymethyl-N-(1′-phenylethyl)-2-(trimethylsilylmethyl)-aziridine, C15H25NOSi
  26. Crystal structure of 3,3′-bis-allyloxy-6,6′-dimethyl-2,2′-bipyridine, C18H20N2O2
  27. Crystal structure of (E)-benzylphenyl-3-oxo-3-methoxypropenyl-phosphine oxide, C17H17O3P
  28. Crystal structure of bis[dicarbonyl-η5-2,4-cyclopentadiene-1-yl-manganio(I) (Mn-Mn)]methylsulfonium hexafluoroantimonate, [C15H13Mn2O4S][SbF6]
  29. Crystal structure of boc-Aphe-Agly-ACHPA-Aile-3-pyridylmethylamide · acetone (1/2), C36H55N9O7 · 2(CH3)2CO
  30. Crystal structure of bis(O-3-methylbutyldithiocarbonato)nickel(II), C12H22NiO2S4
  31. Crystal structure of ethyl-2-(phenylselenonylmethyl)pyrrolidine-1-carboxylate, C14H19NO4Se
  32. Crystal structure of tris(O-isopropyldithiocarbonato)cobalt(III), C12H21CoO3S6
  33. Crystal structure of 1-methyl-5-methyl-5-(O-tert-butylphosphonic acid)-1-aza-5-stannabicyclo[3.3.01,5]octane, (C8H17N)SnOPO2C(CH3)3
  34. Crystal structure of tetraethylammonium bis(2,2-dimethylchlorostannyl)-propane fluoride, C15H38Cl2FNSn2
  35. Crystal structure of bis(dicyclohexylthiophosphoryldithioformato)-platinium(II), {(C6H11)2PCS3}2Pt
  36. Crystal structure of 2,3,4,4a,7,8,9,9a-octahydro-4a,9a-(2,6-dichloranilinomethano)-1-(2,6-dichlorphenyliminomethyl)-thianthrene, C26H22Cl4N2S2
https://doi.org/10.1524/zkri.1996.211.10.669

Articles in the same Issue

  1. Direct determination of defect structures
  2. Neutron diffraction study of β–MnSO3 · 3 D2O anharmonic motion of oxygen and hydrogen, statistical tests of intensity variances, refinement including weak and negative intensities
  3. New phase transitions in the solid solution system (Ca1−xSrx)8[Al12O24](WO4)2
  4. Darstellung und Kristallstruktur von Bisferroceniumhexadecaiodid, [Cp2Fe]2I161
  5. Unusual bonding pattern for formally divalent HgPPh3 fragment in a triangular HgRe2 cluster compound (Ph = phenyl)
  6. Crystal structure of magnesium diselenite, MgSe2O5
  7. Crystal structure of copper bis(uranyl phosphate) octahydrate (metatorbernite), Cu(UO2PO4)2 · 8(H2O)
  8. Crystal structure of calcium titanium ytterbium zirkonium oxide (zirkonolite-2M), Ca0.71Ti1.16Yb0.66Zr1.46O7
  9. Crystal structure of diammonium catena-(monoboro-mono-dihydrogen-diborate monophosphate), (NH4)2[B3PO7(OH)2]
  10. Crystal structure of tripotassium catena-[triboro-monohydrogen-phosphate bis(monohydrogenborate)], K3[B5PO10(OH)3]
  11. Crystal structure of nonasodium bis(hexahydroxogallate) trihydroxide hexahydrate, Na9[Ga(OH)6]2(OH)3 · 6H2O
  12. Crystal structure of (R)-1-acetyl-5-isopropoxy-1,5-dihydro-pyrrol-2-one, C9H13NO3 and its trans-tetracarbonyliron complex, Fe(CO)4 (C9H13NO3)
  13. Crystal structure of (R)-5-isopropoxy-1-(toluene-4-sulfonyl)-1,5-dihydropyrrol-2-one, C14H17NO4S and of its cis-tetracarbonyliron complex, Fe(CO)4(C14H17NO4S)
  14. Crystal structure of C-meso-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraaza-cyclotetradecane-cobalt(II) bis(trifluorosulfonate), (C16H36N2)Co(SO3CF3)2
  15. Crystal structure of trans-cyclohexa[f]-2,3,4,5,5a,9a-hexahydro-4-(2-chloro)-benzoyl-1,4-oxazepin-3-one, C17H20ClNO3
  16. Crystal structure of (5R*,6R*,11S*,12S*-3,8-dimethoxy-14,16-dimethyl-5,6,11,12-tetrahydro-5,12,6,11-bis(iminomethano)-dibenz[a,e]cyclooctane, C22H26N2O2
  17. Crystal structure of 1,8-dihydroxy-3-methyl-9,10-anthracendion, C15H10O4
  18. Crystal structure of stigmast-5-en-3β-ol monohydrate, C29H52O2
  19. Crystal structure of bis(1-amidino-O-methylurea)copper(II) bromide, ((OCH3)C(NH)NHC(NH)NH2)2CuBr2
  20. Crystal structure of [N(-O-carboxyphenyl)iminodiacetato-(trimethylenediamine) cobaltIII)] monohydrate, C14H20CoN3O7
  21. Crystal structure of 3,5-dimethyl-5-diphenylmethylhydantoin, C18H18N2O2
  22. Crystal structure of (β-benzimidiazolyl)proponoic acid, C10H10N2O2
  23. Crystal and molecular structure of 3,3-dichlor-1-(p-chlorophenyl)-4-phenyl-2-azetidinone, C15H10Cl3NO
  24. Crystal structure of (3aR,4R,5S,6R)-4,5,6-tribenzoyloxy-3a,4,5,6-tetra-hydro-3H-cyclopent[c]isoxazol, C27H21NO7
  25. Crystal structure of (2R,3S,1′S)-3-hydroxymethyl-N-(1′-phenylethyl)-2-(trimethylsilylmethyl)-aziridine, C15H25NOSi
  26. Crystal structure of 3,3′-bis-allyloxy-6,6′-dimethyl-2,2′-bipyridine, C18H20N2O2
  27. Crystal structure of (E)-benzylphenyl-3-oxo-3-methoxypropenyl-phosphine oxide, C17H17O3P
  28. Crystal structure of bis[dicarbonyl-η5-2,4-cyclopentadiene-1-yl-manganio(I) (Mn-Mn)]methylsulfonium hexafluoroantimonate, [C15H13Mn2O4S][SbF6]
  29. Crystal structure of boc-Aphe-Agly-ACHPA-Aile-3-pyridylmethylamide · acetone (1/2), C36H55N9O7 · 2(CH3)2CO
  30. Crystal structure of bis(O-3-methylbutyldithiocarbonato)nickel(II), C12H22NiO2S4
  31. Crystal structure of ethyl-2-(phenylselenonylmethyl)pyrrolidine-1-carboxylate, C14H19NO4Se
  32. Crystal structure of tris(O-isopropyldithiocarbonato)cobalt(III), C12H21CoO3S6
  33. Crystal structure of 1-methyl-5-methyl-5-(O-tert-butylphosphonic acid)-1-aza-5-stannabicyclo[3.3.01,5]octane, (C8H17N)SnOPO2C(CH3)3
  34. Crystal structure of tetraethylammonium bis(2,2-dimethylchlorostannyl)-propane fluoride, C15H38Cl2FNSn2
  35. Crystal structure of bis(dicyclohexylthiophosphoryldithioformato)-platinium(II), {(C6H11)2PCS3}2Pt
  36. Crystal structure of 2,3,4,4a,7,8,9,9a-octahydro-4a,9a-(2,6-dichloranilinomethano)-1-(2,6-dichlorphenyliminomethyl)-thianthrene, C26H22Cl4N2S2
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