{

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"%matplotlib inline"
]
},
{
"cell_type": "markdown",
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"source": [
"\n# Ionic Radii\n\n:mod:`pyrolite` incldues a few sets of reference tables
for ionic radii in aangstroms\n(\u00c5) from [Shannon1976]_ and
[WhittakerMuntus1970]_, each with tables indexed\nby element, ionic charge and
coordination. The easiset way to access these is via\
nthe :func:`~[Link].get_ionic_radii` function. The function can be
used\nto get radii for individual elements:\n"
]
},
{
"cell_type": "code",
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"outputs": [],
"source": [
"from [Link] import REE, get_ionic_radii\n\nCu_radii =
get_ionic_radii(\"Cu\")\nprint(Cu_radii)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Note that this function returned a series of the possible radii, given
specific\ncharges and coordinations of the Cu ion. If we completely specify these,
we'll get\na single number back:\n\n\n"
]
},
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"source": [
"Cu2plus6fold_radii = get_ionic_radii(\"Cu\", coordination=6, charge=2)\
nprint(Cu2plus6fold_radii)"
]
},
{
 "cell_type": "markdown",
"metadata": {},
"source": [
"You can also pass lists to the function. For example, if you wanted to get
the Shannon\nionic radii of Rare Earth Elements (REE) in eight-fold coordination
with a valence of\n+3, you should use the following:\n\n\n"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
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"outputs": [],
"source": [
"shannon_ionic_radii = get_ionic_radii(REE(), coordination=8, charge=3)\
nprint(shannon_ionic_radii)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"The function defaults to using the Shannon ionic radii consistent with
[Pauling1960]_,\nbut you can adjust to use the set you like with the `pauling`
boolean argument\n(:code:`pauling=False` to use Shannon's 'Crystal Radii') or the
`source` argument\n(:code:`source='Whittaker'` to use the [WhittakerMuntus1970]_
dataset):\n\n\n"
]
},
{
"cell_type": "code",
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"metadata": {
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"source": [
"shannon_crystal_radii = get_ionic_radii(REE(), coordination=8, charge=3,
pauling=False)\nwhittaker_ionic_radii = get_ionic_radii(\n REE(),
coordination=8, charge=3, source=\"Whittaker\"\n)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"We can see what the differences between these look like across the REE:\n\
n\n"
]
},
{
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 "source": [
"import [Link] as plt\n\nfig, ax = [Link](1)\n\
[Link](shannon_ionic_radii, label=\"Shannon Ionic Radii\")\
[Link](shannon_crystal_radii, label=\"Shannon Crystal Radii\")\
[Link](whittaker_ionic_radii, label=\"Whittaker & Muntus\\nIonic Radii\")\n{a: b
for (a, b) in zip(REE(), whittaker_ionic_radii)}\nax.set_xticks(range(len(REE())))\
nax.set_xticklabels(REE())\nax.set_ylabel(\"Ionic Radius ($\\AA$)\")\
nax.set_title(\"Rare Earth Element Ionic Radii\")\[Link]()\[Link]()"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
".. seealso::\n\n Examples:\n [lambdas: Parameterising REE Profiles]
([Link])_,\n [REE Radii Plot](../plotting/REE_v_radii.html)_\n\n
Functions:\n :func:`~[Link].get_ionic_radii`,\
n :func:`[Link]`,\
n :func:`~[Link].lambda_lnREE`,\n\n\n## References\n..
[Shannon1976] Shannon RD (1976). Revised effective ionic radii and systematic\n
studies of interatomic distances in halides and chalcogenides.\n Acta
Crystallographica Section A 32:751\u2013767.\n [doi:
10.1107/S0567739476001551]([Link]
[WhittakerMuntus1970] Whittaker, E.J.W., Muntus, R., 1970.\n Ionic radii for
use in geochemistry.\n Geochimica et Cosmochimica Acta 34, 945\u2013956.\n
[doi: 10.1016/0016-7037(70)90077-3]([Link]
3)_.\n.. [Pauling1960] Pauling, L., 1960. The Nature of the Chemical Bond.\n
Cornell University Press, Ithaca, NY.\n\n\n"
]
}
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