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    Coordination # and Ionic Radii

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    Aaila Akhter
    1) The coordination number of cations in ionic crystals increases with cation radius from 2 for radii less than 0.155 nm to 6 for radii between 0.225-0.414 nm and 8 for radii 0.732-1.0 nm. 2) For FeO, the ratio of cation (Fe2+) radius (0.077 nm) to anion (O2-) radius (0.140 nm) is 0.550. This predicts an octahedral coordination and the NaCl crystal structure. 3) For ionic crystals with the ratio of cation to anion radii between 0.414-0.732, such as MgO and NaCl, cations occupy octa

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    Coordination # and Ionic Radii

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    Aaila Akhter
    47 views9 pages
    1) The coordination number of cations in ionic crystals increases with cation radius from 2 for radii less than 0.155 nm to 6 for radii between 0.225-0.414 nm and 8 for radii 0.732-1.0 nm. 2) For FeO, the ratio of cation (Fe2+) radius (0.077 nm) to anion (O2-) radius (0.140 nm) is 0.550. This predicts an octahedral coordination and the NaCl crystal structure. 3) For ionic crystals with the ratio of cation to anion radii between 0.414-0.732, such as MgO and NaCl, cations occupy octa

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    Lecture 08 09.10.2020

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    1) The coordination number of cations in ionic crystals increases with cation radius from 2 for radii less than 0.155 nm to 6 for radii between 0.225-0.414 nm and 8 for radii 0.732-1.0 nm. 2) For FeO, the ratio of cation (Fe2+) radius (0.077 nm) to anion (O2-) radius (0.140 nm) is 0.550. This predicts an octahedral coordination and the NaCl crystal structure. 3) For ionic crystals with the ratio of cation to anion radii between 0.414-0.732, such as MgO and NaCl, cations occupy octa

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    © All Rights Reserved
    Download as PPT, PDF, TXT or read online from Scribd
    Download as ppt, pdf, or txt
    47 views9 pages

    Coordination # and Ionic Radii

    Uploaded by

    Aaila Akhter
    1) The coordination number of cations in ionic crystals increases with cation radius from 2 for radii less than 0.155 nm to 6 for radii between 0.225-0.414 nm and 8 for radii 0.732-1.0 nm. 2) For FeO, the ratio of cation (Fe2+) radius (0.077 nm) to anion (O2-) radius (0.140 nm) is 0.550. This predicts an octahedral coordination and the NaCl crystal structure. 3) For ionic crystals with the ratio of cation to anion radii between 0.414-0.732, such as MgO and NaCl, cations occupy octa

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    © All Rights Reserved
    Download as PPT, PDF, TXT or read online from Scribd
    Download as ppt, pdf, or txt
    of 9

    Coordination # and Ionic Radii

    r cation
    • Coordination # increases with r
    anion
    To form a stable structure, how many anions can
    surround around a cation?
    r cation Coord ZnS
    r anion # (zinc blende)
    Adapted from Fig. 3.7,
    < 0.155 2 linear Callister & Rethwisch 3e.

    0.155 - 0.225 3 triangular NaCl


    (sodium
    0.225 - 0.414 4 tetrahedral chloride)
    Adapted from Fig. 3.5,
    Callister & Rethwisch 3e.

    0.414 - 0.732 6 octahedral CsCl


    (cesium
    chloride)
    0.732 - 1.0 8 cubic Adapted from Fig. 3.6,
    Adapted from Table 3.3, Callister & Rethwisch 3e.
    Callister & Rethwisch 3e.
    1
    Computation of Minimum Cation-Anion
    Radius Ratio
    • Determine minimum rcation/ranion for an octahedral site (C.N. = 6)

    2ranion  2rcation  2a

    a  2ranion
    2ranion  2rcation  2 2ranion

    ranion  rcation  2ranion rcation  ( 2 1)ranion

    rcation
     2  1  0.414
     ranion 
    2
    AX Crystal Structures
    NaCl (Rock Salt)

    rNa = 0.102 nm

    rCl = 0.181 nm

    rNa/rCl = 0.564

     Cations (Na+) prefer octahedral sites


    Adapted from Fig. 3.5,
    Callister & Rethwisch 3e.

    3
    FeO
    • On the basis of ionic radii, what crystal structure
    would you predict for FeO?
    Cation Ionic radius (nm) • Answer:
    Al 3+ 0.053 rcation 0.077

    Fe 2+ 0.077 ranion 0.140
    Fe 3+ 0.069  0.550
    Ca 2+ 0.100
    based on this ratio,
    -- coord # = 6 because
    Anion
    0.414 < 0.550 < 0.732
    O2- 0.140
    -- crystal structure is NaCl
    Cl - 0.181
    F-
    Data from Table 3.4,
    0.133 Callister & Rethwisch 3e.
    4
    MgO
    MgO also have the NaCl structure

    O2- rO = 0.140 nm

    Mg2+ rMg = 0.072 nm

    rMg/rO = 0.514

     cations prefer octahedral sites

    Adapted from Fig. 3.5,


    Callister & Rethwisch 3e.

    So each Mg2+ (or Fe2+) has 6 neighbor oxygen atoms

    5
    CsCl
    Cesium Chloride structure:

    rCs  0.170
      0.939
    rCl 0.181

     Since 0.732 < 0.939 < 1.0,

    cubic sites preferred


    Adapted from Fig. 3.6, So each Cs+ has 8 neighbor Cl-
    Callister & Rethwisch 3e.

    6
    AX2 Crystal Structures
    Fluorite structure

    • Calcium Fluorite (CaF2)


    • Cations in cubic sites

    • UO2, ThO2, ZrO2, CeO2

    • Antifluorite structure –
    positions of cations and
    anions reversed
    Adapted from Fig. 3.8,
    Callister & Rethwisch 3e.

    7
    ABX3 Crystal Structures
    • Perovskite structure

    Ex: complex oxide


    BaTiO3

    Adapted from Fig. 3.9,


    Callister & Rethwisch 3e.

    8
    c03tf05

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