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X-ray determination of ‘isoelectronic’ element distribution: A discussion on two-λ versus single-wavelength measurements

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 11

Abstract

Partially or fully ordered distributions of two elements on two crystallographically different positions play an increasingly important role in material and earth sciences. As a consequence of the simple principle ‘what can be studied in reciprocal space (or appropriately selected parts of it), does not deserve Fourier mapping in direct space’, we discuss:

1. For determining distributions of elements with similar atomic numbers, a single-wavelength measurement suffices and gives better results than the combination of data measured at two wavelengths providing different anomalous scattering.

2. The least-squares technique or other procedures employing carefully selected reflections are superior to electron counting from Fourier maps. In particular, a two-λ-difference Fourier, being well suited for obtaining qualitative information about element distributions, cannot be recommended for the derivation of quantitative results.

The conclusions are valid under the assumption that the crystal structure is sufficiently well known, except an ‘order parameter’ describing the preference of one of the two elements for one of the two sites.

Published Online: 2010-7-28
Published in Print: 1996-11-1

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

Articles in the same Issue

  1. Single crystal diffraction by submicrometer sized kaolinite; observation of Bragg reflections and diffuse scattering
  2. X-ray determination of ‘isoelectronic’ element distribution: A discussion on two-λ versus single-wavelength measurements
  3. Crystal structure and Ag+ conductivity of the solid electrolyte Ag8I4V2O7
  4. On the subdivision of structures isopointal to MoSi2 and CaC2 types
  5. (18-Krone-6)- und (2.2.2 Kryptand)-Kalium-Triiodide
  6. Die Molekül- und Kristallstruktur der Kupfer-, Aluminium-und Kaliumkomplexe des Cyclohexyl-hydroxy-diazeniumoxids1
  7. Kristallzucht und Neubestimmung der Kristallstruktur von μ-Pyrazinokobalt(II)-chlorid, CoCl2(pyz)2
  8. Crystal and molecular structure of Cu(II) succinate monohydrate or “Never wash copper minerals with detergents”
  9. Crystal structure of potassium dicopper vanadium tetrasulfide, KCu2VS4
  10. Crystal structure of cerium silicon nitride (1/3/5), CeSi3N5
  11. Crystal structure of calcium ytterbium sulfide (1/2/4), high pressure modification, CaYb2S4
  12. Crystal structure of tantalum orthoborate, TaBO4
  13. Crystal structure of ytterbium(III) trisulfide disilicate, Yb4S3(Si2O7)
  14. Crystal structure of triindium nonachloro dititanate, In3Ti2Cl9
  15. Crystal structure of tantalum tetrachloride, TaCl4
  16. Crystal structure of dilithium zinc tetrachloride, Li2ZnCl4 with spinel- and olivine-type structure
  17. Crystal structure of tricesium nonachlorotitanate(III), CS3Ti2Cl9
  18. Crystal structure of pentacerium tetraboride pentacarbide, Ce5B4C5
  19. Crystal structure of pentadecalanthanum tetradecaboride nonadecacarbide, La15B14C19
  20. Crystal structure of decacerium nonaboride dodecacarbide, Ce10B9C12
  21. Crystal structure of 2-C-trifluoromethyl-4-DL-ribolactone, C6H7F3O5
  22. Crystal structure of 1,4,7,10,13-pentaoxacyclopentadecane sodium bromide, C10H20BrNaO5
  23. Crystal structure of methylene bis(triphenylphosphonium) tetrachloroferrate(III) dihydrate, (C37H32P2)(FeCl4)2 · 2H2O
  24. Redetermination of the crystal structure of tris(acetylacetonato)iron(III) (ferric acetylacetonate), C30H42Fe2O12
  25. Crystal structure of diethyl (1-hydroxy-1-methyl-3-phenyl-2-propynyl)phosphonate, (C6H5)CC-C(OH)(CH3)-P(O)(OC2H5)2
  26. Crystal structure of (E)-2,3-bis(4-acetoxy-3-methoxyphenyl)propenoic acid, C21H20O8
  27. Crystal structure of 3-hydroxo-3-methyl-but-1-enyl-bis(dimethylglyoximato-N,N′)(triphenylphosphine)rhodium(III), C31H38N4O5PRh
  28. Crystal structure of 17-methyl-2,13-dithia[3]metacyclo[3](2,3)naphthalenophane, C21H20S2
  29. Crystal structure of 2,13-dithia[3]paracyclo[3](1,6)naphthalenophane, C20H18S2
  30. Crystal structure of 8-benzenesulfonyl-9,11,11-trimethyl-2,10,12-trioxatricyclo[7.2.1.01,6]dodecane, C18H24O5S
  31. Crystal structure of (η5-pentaphenylcyclopentadienyl)-1,2-ethendithiolatocobalt(III), C37H27CoS2
  32. Crystal structure of 5,6-dihydro-(4H)-cyclopenta-l,3-thiazine-2,4-dione, C7H7NO2S
  33. Crystal structure of [erythro-N-ethyl-1,2-bis(4-fluorophenyl)ethylenediamine]dichloroplatin(II), (FC6H4)2(CH)2(NH2)(NHC2H5)PtCl2
  34. Crystal structure of (Z)-[1-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-methoxyphenyl)ethene], (CH3O)(C6H2Cl2)(CH)2(C6H3Cl)(OCH3)
  35. Crystal structure of 1-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-methoxyphenyl)ethane, (CH3O)(C6H3Cl)(CH2)2(C6H2Cl2)(OCH3)
  36. Crystal structure of erythro-1-(2,6-dichloro-4-methoxyphenyl)-2-(2,6-difluoro-4-methoxyphenyl)-1,2-diazidoethane, (CH3O)(C6H2Cl2)(CHN3)2(C6H2F2)(OCH3)
  37. Crystal structure of 1-(2-chloro-4-methoxyphenyl)-2-(2,6-dichloro-4-methoxyphenyl)ethane, (CH3O)(C6H3Cl)(CH2)2(C6H2Cl2)(OCH3)
  38. Crystal structure of (E)-[1-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-methoxy)ethene], (CH3O)(C6H2Cl2)(CH)2(C6H3Cl)(OCH3)
  39. Crystal structure of di(2-methyoxy-3-tert-butyl-5-methyl-phenyl)methyl diphenyltinbromide, (CH3OCH3(C4H9)C6H2)2CHSn(C6H5)2Br
  40. Crystal structure of di(μ-sulfido)-bis(3-dimethylamino-1,1-dimethylpropyl phenyltin),{[(CH3)2NCH2CH2C(CH3)2]Sn(C6H5)S}2
  41. Crystal structure of chloro-dimethylstannyl-diphenylphosphinoylethan-phosphonaciddiisopropylester, C22H33ClO4P2Sn
  42. Crystal structure of N-trimethylsilyl carbamic acid trimethylsilylester, C7H19NO2Si2
  43. Crystal structure of N-2-methylphenyl carbamic acid trimethylsilylester, C11H17NO2Si
  44. Crystal structure of erythro-1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2,6-dimethoxy-4-[1-(E)-propenyl]phenoxy)propyl acetate at 133 K, C26H32O9
  45. Crystal structure of the tetramer of (3-chlorobenzoato)(2-dimethylamino-ethanolato)copper(II), Cu4(C7H4ClO2)4(C4H10NO)4
  46. MDAT/MDATAUTO. © Systematik in der Mineralogie – Mineralogiebank –
  47. Encyclopedia of Applied Physics
  48. Physics of Dendrites. Computational Experiments
  49. Perkolationstheorie – Eine Einführung
https://doi.org/10.1524/zkri.1996.211.11.766

Articles in the same Issue

  1. Single crystal diffraction by submicrometer sized kaolinite; observation of Bragg reflections and diffuse scattering
  2. X-ray determination of ‘isoelectronic’ element distribution: A discussion on two-λ versus single-wavelength measurements
  3. Crystal structure and Ag+ conductivity of the solid electrolyte Ag8I4V2O7
  4. On the subdivision of structures isopointal to MoSi2 and CaC2 types
  5. (18-Krone-6)- und (2.2.2 Kryptand)-Kalium-Triiodide
  6. Die Molekül- und Kristallstruktur der Kupfer-, Aluminium-und Kaliumkomplexe des Cyclohexyl-hydroxy-diazeniumoxids1
  7. Kristallzucht und Neubestimmung der Kristallstruktur von μ-Pyrazinokobalt(II)-chlorid, CoCl2(pyz)2
  8. Crystal and molecular structure of Cu(II) succinate monohydrate or “Never wash copper minerals with detergents”
  9. Crystal structure of potassium dicopper vanadium tetrasulfide, KCu2VS4
  10. Crystal structure of cerium silicon nitride (1/3/5), CeSi3N5
  11. Crystal structure of calcium ytterbium sulfide (1/2/4), high pressure modification, CaYb2S4
  12. Crystal structure of tantalum orthoborate, TaBO4
  13. Crystal structure of ytterbium(III) trisulfide disilicate, Yb4S3(Si2O7)
  14. Crystal structure of triindium nonachloro dititanate, In3Ti2Cl9
  15. Crystal structure of tantalum tetrachloride, TaCl4
  16. Crystal structure of dilithium zinc tetrachloride, Li2ZnCl4 with spinel- and olivine-type structure
  17. Crystal structure of tricesium nonachlorotitanate(III), CS3Ti2Cl9
  18. Crystal structure of pentacerium tetraboride pentacarbide, Ce5B4C5
  19. Crystal structure of pentadecalanthanum tetradecaboride nonadecacarbide, La15B14C19
  20. Crystal structure of decacerium nonaboride dodecacarbide, Ce10B9C12
  21. Crystal structure of 2-C-trifluoromethyl-4-DL-ribolactone, C6H7F3O5
  22. Crystal structure of 1,4,7,10,13-pentaoxacyclopentadecane sodium bromide, C10H20BrNaO5
  23. Crystal structure of methylene bis(triphenylphosphonium) tetrachloroferrate(III) dihydrate, (C37H32P2)(FeCl4)2 · 2H2O
  24. Redetermination of the crystal structure of tris(acetylacetonato)iron(III) (ferric acetylacetonate), C30H42Fe2O12
  25. Crystal structure of diethyl (1-hydroxy-1-methyl-3-phenyl-2-propynyl)phosphonate, (C6H5)CC-C(OH)(CH3)-P(O)(OC2H5)2
  26. Crystal structure of (E)-2,3-bis(4-acetoxy-3-methoxyphenyl)propenoic acid, C21H20O8
  27. Crystal structure of 3-hydroxo-3-methyl-but-1-enyl-bis(dimethylglyoximato-N,N′)(triphenylphosphine)rhodium(III), C31H38N4O5PRh
  28. Crystal structure of 17-methyl-2,13-dithia[3]metacyclo[3](2,3)naphthalenophane, C21H20S2
  29. Crystal structure of 2,13-dithia[3]paracyclo[3](1,6)naphthalenophane, C20H18S2
  30. Crystal structure of 8-benzenesulfonyl-9,11,11-trimethyl-2,10,12-trioxatricyclo[7.2.1.01,6]dodecane, C18H24O5S
  31. Crystal structure of (η5-pentaphenylcyclopentadienyl)-1,2-ethendithiolatocobalt(III), C37H27CoS2
  32. Crystal structure of 5,6-dihydro-(4H)-cyclopenta-l,3-thiazine-2,4-dione, C7H7NO2S
  33. Crystal structure of [erythro-N-ethyl-1,2-bis(4-fluorophenyl)ethylenediamine]dichloroplatin(II), (FC6H4)2(CH)2(NH2)(NHC2H5)PtCl2
  34. Crystal structure of (Z)-[1-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-methoxyphenyl)ethene], (CH3O)(C6H2Cl2)(CH)2(C6H3Cl)(OCH3)
  35. Crystal structure of 1-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-methoxyphenyl)ethane, (CH3O)(C6H3Cl)(CH2)2(C6H2Cl2)(OCH3)
  36. Crystal structure of erythro-1-(2,6-dichloro-4-methoxyphenyl)-2-(2,6-difluoro-4-methoxyphenyl)-1,2-diazidoethane, (CH3O)(C6H2Cl2)(CHN3)2(C6H2F2)(OCH3)
  37. Crystal structure of 1-(2-chloro-4-methoxyphenyl)-2-(2,6-dichloro-4-methoxyphenyl)ethane, (CH3O)(C6H3Cl)(CH2)2(C6H2Cl2)(OCH3)
  38. Crystal structure of (E)-[1-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-methoxy)ethene], (CH3O)(C6H2Cl2)(CH)2(C6H3Cl)(OCH3)
  39. Crystal structure of di(2-methyoxy-3-tert-butyl-5-methyl-phenyl)methyl diphenyltinbromide, (CH3OCH3(C4H9)C6H2)2CHSn(C6H5)2Br
  40. Crystal structure of di(μ-sulfido)-bis(3-dimethylamino-1,1-dimethylpropyl phenyltin),{[(CH3)2NCH2CH2C(CH3)2]Sn(C6H5)S}2
  41. Crystal structure of chloro-dimethylstannyl-diphenylphosphinoylethan-phosphonaciddiisopropylester, C22H33ClO4P2Sn
  42. Crystal structure of N-trimethylsilyl carbamic acid trimethylsilylester, C7H19NO2Si2
  43. Crystal structure of N-2-methylphenyl carbamic acid trimethylsilylester, C11H17NO2Si
  44. Crystal structure of erythro-1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2,6-dimethoxy-4-[1-(E)-propenyl]phenoxy)propyl acetate at 133 K, C26H32O9
  45. Crystal structure of the tetramer of (3-chlorobenzoato)(2-dimethylamino-ethanolato)copper(II), Cu4(C7H4ClO2)4(C4H10NO)4
  46. MDAT/MDATAUTO. © Systematik in der Mineralogie – Mineralogiebank –
  47. Encyclopedia of Applied Physics
  48. Physics of Dendrites. Computational Experiments
  49. Perkolationstheorie – Eine Einführung
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