Skip to content

Commit

Permalink
Included covalent radii information
Browse files Browse the repository at this point in the history
  • Loading branch information
LaurentRDC committed Jun 29, 2021
1 parent b6716a0 commit fa4a329
Show file tree
Hide file tree
Showing 2 changed files with 105 additions and 0 deletions.
4 changes: 4 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -88,6 +88,10 @@ Atomic weights are reported in the following publication:

> Meija, J., Coplen, T., Berglund, M., et al. (2016). *Atomic weights of the elements 2013* (IUPAC Technical Report). Pure and Applied Chemistry, 88(3), pp. 265-291. Retrieved 30 Nov. 2016, [DOI:10.1515/pac-2015-0305](https://doi.org/10.1515/pac-2015-0305)
Covalent radii are reported in the following article:

> Cordero, B. et al. (2008). *Covalent radii revisited*. Dalton Transactions, issue 21, pp. 2832-2838. The Royal Society of Chemistry. [DOI: 10.1039/B801115j](https://dx.doi.org/10.1039/B801115J)
Support / Report Issues
-----------------------

Expand Down
101 changes: 101 additions & 0 deletions crystals/atom_data.py
Original file line number Diff line number Diff line change
Expand Up @@ -514,3 +514,104 @@
]

ELEM_TO_MAGMOM = dict(zip(chemical_symbols, ground_state_magnetic_moments))

# from Cordero et al, 'Covalent radii revisited' (2008).
# Dalton Transactions. DOI: 10.1039/B801115J
covalent_radii = {
"H": 0.31,
"He": 0.28,
"Li": 1.28,
"Be": 0.96,
"B": 0.84,
"C": 0.76,
"N": 0.71,
"O": 0.66,
"F": 0.57,
"Ne": 0.58,
"Na": 1.66,
"Mg": 1.41,
"Al": 1.21,
"Si": 1.11,
"P": 1.07,
"S": 1.05,
"Cl": 1.02,
"Ar": 1.06,
"K": 2.03,
"Ca": 1.76,
"Sc": 1.7,
"Ti": 1.6,
"V": 1.53,
"Cr": 1.39,
"Mn": 1.61,
"Fe": 1.52,
"Co": 1.5,
"Ni": 1.24,
"Cu": 1.32,
"Zn": 1.22,
"Ga": 1.22,
"Ge": 1.2,
"As": 1.19,
"Se": 1.2,
"Br": 1.2,
"Kr": 1.16,
"Rb": 2.2,
"Sr": 1.95,
"Y": 1.9,
"Zr": 1.75,
"Nb": 1.64,
"Mo": 1.54,
"Tc": 1.47,
"Ru": 1.46,
"Rh": 1.42,
"Pd": 1.39,
"Ag": 1.45,
"Cd": 1.44,
"In": 1.42,
"Sn": 1.39,
"Sb": 1.39,
"Te": 1.38,
"I": 1.39,
"Xe": 1.4,
"Cs": 2.44,
"Ba": 2.15,
"La": 2.07,
"Ce": 2.04,
"Pr": 2.03,
"Nd": 2.01,
"Pm": 1.99,
"Sm": 1.98,
"Eu": 1.98,
"Gd": 1.96,
"Tb": 1.94,
"Dy": 1.92,
"Ho": 1.92,
"Er": 1.89,
"Tm": 1.9,
"Yb": 1.87,
"Lu": 1.87,
"Hf": 1.75,
"Ta": 1.7,
"W": 1.62,
"Re": 1.51,
"Os": 1.44,
"Ir": 1.41,
"Pt": 1.36,
"Au": 1.36,
"Hg": 1.32,
"Tl": 1.45,
"Pb": 1.46,
"Bi": 1.48,
"Po": 1.4,
"At": 1.5,
"Rn": 1.5,
"Fr": 2.6,
"Ra": 2.21,
"Ac": 2.15,
"Th": 2.06,
"Pa": 2.0,
"U": 1.96,
"Np": 1.9,
"Pu": 1.87,
"Am": 1.8,
"Cm": 1.69,
}

0 comments on commit fa4a329

Please sign in to comment.