ions 0.1.1

Ionic radius, bond valence, bond valence force field parameters

About

ions is a small python library made for

• handling data associated with ionic crystals

• decoration of ase's Atoms objects with oxidation states

Note: The decoration method is based on the pymatgen's implementaion for Structure object

Installation

pip install ions

Available data

• bv_data - bond valence parameters [1]

• bvse_data - bond valence site energy parameters[2]

• ionic_radii - Shannon ionic radii [3, 4]

• crystal_radii - Shannon crystal radii [3, 4]

• elneg_pauling - Pauling's elenctronegativities [5]

References

[1]. https://www.iucr.org/resources/data/datasets/bond-valence-parameters (bvparam2020.cif)

[2]. He, B., Chi, S., Ye, A. et al. High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms. Sci Data 7, 151 (2020). https://doi.org/10.1038/s41597-020-0474-y

[3] http://abulafia.mt.ic.ac.uk/shannon/ptable.php

[4] https://github.com/prtkm/ionic-radii

[5] https://mendeleev.readthedocs.io/en/stable/

How to handle data

from ions.data import ionic_radii, crystal_radii, bv_data, bvse_data

#ionic radius
symbol, valence = 'V', 4
r_ionic = ionic_radii[symbol][valence]  


#crystal radius
symbol, valence = 'F', -1
r_crystal = crystal_radii[symbol][valence]


# bond valence parameters
source, source_valence = 'Li', 1
target, target_valence = 'O', -2
params = bv_data[source][source_valence][target][target_valence]
r0, b = params['r0'], params['b']


# bond valence site energy parameters
source, source_valence = 'Li', 1
target, target_valence = 'O', -2
params = bvse_data[source][source_valence][target][target_valence]
r0, r_min, alpha, d0  = params['r0'], params['r_min'], params['alpha'], params['d0']

How to decorate ase's Atoms

from ase.io import read
from ions import Decorator

file = '/Users/artemdembitskiy/Desktop/crystaldata/src/ions/data/Li2O_mp-1960.cif'
atoms = read(file)
calc = Decorator()
atoms = calc.decorate(atoms)
oxi_states = atoms.get_array('oxi_states')
list(zip(atoms.symbols, oxi_states))

[('Li', 1),
 ('Li', 1),
 ('Li', 1),
 ('Li', 1),
 ('Li', 1),
 ('Li', 1),
 ('Li', 1),
 ('Li', 1),
 ('O', -2),
 ('O', -2),
 ('O', -2),
 ('O', -2)]

Aplication example

import numpy as np
from ions import Decorator
from ase.io import read
from ase.neighborlist import neighbor_list
from ions.data import bv_data

file = '/Users/artemdembitskiy/Desktop/crystaldata/src/ions/data/Li2O_mp-1960.cif'
atoms = read(file)
calc = Decorator()
atoms = calc.decorate(atoms)
ii, jj, dd = neighbor_list('ijd', atoms, 5.0)  

symbols = atoms.symbols
valences = atoms.get_array('oxi_states')
for i in np.unique(ii):
    source = symbols[i]
    source_valence = valences[i]
    neighbors = jj[ii == i]
    distances = dd[ii == i]
    if source_valence > 0:
        bvs = 0
        for n, d in zip(neighbors, distances):
            target = symbols[n]
            target_valence = valences[n]
            if source_valence * target_valence < 0:
                params = bv_data[source][source_valence][target][target_valence]
                r0, b = params['r0'], params['b']
                bvs += np.exp((r0 - d) / b)
        print(f'Bond valence sum for {source} is {round(bvs, 4)}')

Bond valence sum for Li is 0.9605
Bond valence sum for Li is 0.9605
Bond valence sum for Li is 0.9605
Bond valence sum for Li is 0.9605
Bond valence sum for Li is 0.9605
Bond valence sum for Li is 0.9605
Bond valence sum for Li is 0.9605
Bond valence sum for Li is 0.9605