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    Solid State Chemistry-6

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    Arjun Parthipan
    The document summarizes the key differences between powder X-ray diffraction (PXRD) and single crystal X-ray diffraction (SCXRD) methods. PXRD uses a powdered sample, while SCXRD requires a single crystal. PXRD provides diffraction from multiple microcrystals and yields limited structural information, while SCXRD allows determination of the complete crystal structure from a single crystal. SCXRD provides all possible diffraction reflections and their intensities to fully elucidate the molecular structure.

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    Solid State Chemistry-6

    Uploaded by

    Arjun Parthipan
    16 views7 pages
    The document summarizes the key differences between powder X-ray diffraction (PXRD) and single crystal X-ray diffraction (SCXRD) methods. PXRD uses a powdered sample, while SCXRD requires a single crystal. PXRD provides diffraction from multiple microcrystals and yields limited structural information, while SCXRD allows determination of the complete crystal structure from a single crystal. SCXRD provides all possible diffraction reflections and their intensities to fully elucidate the molecular structure.

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    solid state chemistry-6

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    The document summarizes the key differences between powder X-ray diffraction (PXRD) and single crystal X-ray diffraction (SCXRD) methods. PXRD uses a powdered sample, while SCXRD requires a single crystal. PXRD provides diffraction from multiple microcrystals and yields limited structural information, while SCXRD allows determination of the complete crystal structure from a single crystal. SCXRD provides all possible diffraction reflections and their intensities to fully elucidate the molecular structure.

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    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Flag for inappropriate content
    Download as pdf or txt
    16 views7 pages

    Solid State Chemistry-6

    Uploaded by

    Arjun Parthipan
    The document summarizes the key differences between powder X-ray diffraction (PXRD) and single crystal X-ray diffraction (SCXRD) methods. PXRD uses a powdered sample, while SCXRD requires a single crystal. PXRD provides diffraction from multiple microcrystals and yields limited structural information, while SCXRD allows determination of the complete crystal structure from a single crystal. SCXRD provides all possible diffraction reflections and their intensities to fully elucidate the molecular structure.

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    © All Rights Reserved
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    of 7

    Difference between powder and single crystal diffraction methods

    PXRD SCXRD
    1. The sample has to take in powder 1. The sample has to take a single
    form crystal
    2. The X ray beam has to pass in slit 2. The X ray beam is in small pinhole
    form form
    3. The XRD happened from multiple 3. The diffraction happened from single
    microcrystals. crystal.
    4. Higher order reflections are less 4. Higher order reflections are also can
    intense. achieve.
    5. Only few (hkl) Can be found out. 5. All possible (hkl) reflections and their
    6. Only the crystallinity of the intensity Can be found out.
    sample can be Confirmed. 6. Complete structure of the molecule
    7. The sample does not need to be can be elucidated out.
    perfect Crystalline. 7. The sample should be perfect
    8. Thin film samples were also can be Crystal.
    estimated. 8. Thin film samples can not useful.
    9. The average size of the particles 9. All Unitcell parameters can be
    can estimated. revealed.
    10. The (hkl) data is projected in 2 D 10. The 3D form (hkl) data can be
    form. extracted.
    Reciprocal space
    As we know the inverse relation between real atomic coordinates
    (x1, y1, z1) and Miller indices (h1, k1, l1).

    = = =

    Similarly for all the atomic planes in the lattice we can derive Miller
    indices/ planes. The geometrical relation was shown in the schematic
    pictures. a, b are the real unitcell parameters, a*, b* are the
    reciprocal lattice parameters.
    The mathematical relation
    bc
    a*  Reciprocal lattice of FCC is BCC
    a  (b  c )
    Reciprocal lattice of BCC is FCC
    ca
    b*  Exercise:
    a  (b  c ) Calculate the reciprocal lattice parameters of an
    orthorhombic unit cell with a = 0.82 nm, b = 0.94 nm,
    a b and c = 0.75 nm. (only calculate the scalar quantity).
    c* 
    a  (b  c )
    Used to describe Fourier analysis of electron concentration
    of the diffracted pattern.
    Every crystal has associated with it a crystal lattice and a
    reciprocal lattice.
    A diffraction pattern of a crystal is the map of reciprocal
    lattice of the crystal.
    Visualizing the Reciprocal lattice of FCC to BCC

    https://www.youtube.com/watch?v=91i7Fbw21jk&ab_channel=FinnBurrow
    https://www.youtube.com/watch?v=suVNYD1nCm4&ab_channel=SouthamptonDiffractionC
    entre
    Understanding Single crystal X ray Crystallography, Dennis W. Bennett, Wiley-VCH.
    Ewald Sphere

    The lattice is a collection of many atomic/ molecular


    planes.
    Similarly collection of all (hkl) miller indices derived
    from reciprocal lattice form a hallow concentric spheres.
    These spheres are called Ewald sphere.

    R
    X
    C
    The relation between Real space and reciprocal space
    Systematic Absences

    Permitted Reflections

    Bravais Reflections possibly Reflections necessarily


    Lattice present absent
    Simple Cubic All None

    Body (h+k+l): Even (h+k+l): Odd


    Centered
    Face h, k, and l: unmixed i.e. h, k, and l: mixed
    Centered all odd or all even

    Simple Cubic (100), (110), (111), (200), (210), (211),


    (220), (300), (221) ………
    BCC (110), (200), (211), (220), (310), (222)….
    FCC (111), (200), (220), (311)…..

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