- Alex Zungerのpseudopotential orbital radii table
- 原子のpseudopotentialから半径を求めたもの。Shannonの経験的イオン半径のように結合距離を推定するのには使えないが、化合物がどの構造を取るかを予測する場合には、イオン半径や原子価を使った方法よりは成功率が高い。AB, A2BX4系でZungerのグループが論文を書いている。
- orbital radii table taken from: Alex Zunger, Systematization of the stable crystal structure of all AB-type binary compounds: A pseudopotential orbial-radii approach, Phys. Rev. B, 22, 5839-5872, 1980.
- A2BX4 system: X. Zhang and A. Zunger, Diagrammatic separation of different crystal structures A2BX4 compounds without energy minimization: A pseudopotential orbital radii approach, Advanced Functional Materials, 20, 1944-1952, 2010.
atom | rs | rp | rd | rs+rp | rs+rp+rd |
Li | 0.985 | 0.625 | 0 | 1.61 | 1.61 |
Be | 0.64 | 0.44 | 0 | 1.08 | 1.08 |
B | 0.48 | 0.315 | 0 | 0.795 | 0.795 |
C | 0.39 | 0.25 | 0 | 0.64 | 0.64 |
N | 0.33 | 0.21 | 0 | 0.54 | 0.54 |
O | 0.285 | 0.18 | 0 | 0.465 | 0.465 |
F | 0.25 | 0.155 | 0 | 0.405 | 0.405 |
Ne | 0.22 | 0.14 | 0 | 0.36 | 0.36 |
Na | 1.10 | 1.55 | 0 | 2.65 | 2.65 |
Mg | 0.90 | 1.13 | 0 | 2.03 | 2.03 |
Al | 0.77 | 0.905 | 0 | 1.675 | 1.675 |
Si | 0.68 | 0.74 | 0 | 1.42 | 1.42 |
P | 0.60 | 0.64 | 0 | 1.24 | 1.24 |
S | 0.54 | 0.56 | 0 | 1.1 | 1.1 |
Cl | 0.50 | 0.51 | 0 | 1.01 | 1.01 |
Ar | 0.46 | 0.46 | 0 | 0.92 | 0.92 |
K | 1.54 | 2.15 | 0.37 | 3.69 | 4.06 |
Ca | 1.32 | 1.68 | 0.34 | 3 | 3.34 |
Sc | 1.22 | 1.53 | 0.31 | 2.75 | 3.06 |
Ti | 1.15 | 1.43 | 0.28 | 2.58 | 2.86 |
V | 1.09 | 1.34 | 0.26 | 2.43 | 2.69 |
Cr | 1.07 | 1.37 | 0.25 | 2.44 | 2.69 |
Mn | 0.99 | 1.23 | 0.23 | 2.22 | 2.45 |
Fe | 0.95 | 1.16 | 0.22 | 2.11 | 2.33 |
Co | 0.92 | 1.10 | 0.21 | 2.02 | 2.23 |
Ni | 0.96 | 1.22 | 0.195 | 2.18 | 2.375 |
Cu | 0.88 | 1.16 | 0.185 | 2.04 | 2.225 |
Zn | 0.82 | 1.06 | 0.175 | 1.88 | 2.055 |
Ga | 0.76 | 0.935 | 0.17 | 1.695 | 1.865 |
Ge | 0.72 | 0.84 | 0.16 | 1.56 | 1.72 |
As | 0.87 | 0.745 | 0.155 | 1.615 | 1.77 |
Se | 0.615 | 0.67 | 0.15 | 1.285 | 1.435 |
Br | 0.58 | 0.62 | 0.143 | 1.2 | 1.343 |
Kr | 0.56 | 0.60 | 0.138 | 1.16 | 1.298 |
Rb | 1.67 | 2.43 | 0.71 | 4.1 | 4.81 |
Sr | 1.42 | 1.79 | 0.633 | 3.21 | 3.843 |
Y | 1.32 | 1.62 | 0.58 | 2.94 | 3.52 |
Zr | 1.265 | 1.56 | 0.54 | 2.825 | 3.365 |
Nb | 1.23 | 1.53 | 0.51 | 2.76 | 3.27 |
Mo | 1.22 | 1.50 | 0.49 | 2.72 | 3.21 |
Tc | 1.16 | 1.49 | 0.455 | 2.65 | 3.105 |
Ru | 1.145 | 1.46 | 0.45 | 2.605 | 3.055 |
Rh | 1.11 | 1.41 | 0.42 | 2.52 | 2.94 |
Pd | 1.08 | 1.37 | 0.40 | 2.45 | 2.85 |
Ag | 1.045 | 1.33 | 0.385 | 2.375 | 2.76 |
Cd | 0.985 | 1.23 | 0.37 | 2.215 | 2.585 |
In | 0.94 | 1.11 | 0.36 | 2.05 | 2.41 |
Sn | 0.88 | 1.00 | 0.345 | 1.88 | 2.225 |
Sb | 0.83 | 0.935 | 0.335 | 1.765 | 2.1 |
Te | 0.79 | 0.88 | 0.325 | 1.67 | 1.995 |
I | 0.755 | 0.83 | 0.315 | 1.585 | 1.9 |
Xe | 0.75 | 0.81 | 0.305 | 1.56 | 1.865 |
Cs | 1.71 | 0.26 | 0 | 1.97 | 1.97 |
Ba | 1.515 | 1.887 | 0.94 | 3.402 | 4.342 |
La | 1.375 | 1.705 | 0.874 | 3.08 | 3.954 |
Hf | 1.30 | 1.61 | 0.63 | 2.91 | 3.54 |
Ta | 1.25 | 1.54 | 0.605 | 2.79 | 3.395 |
W | 1.22 | 1.515 | 0.59 | 2.735 | 3.325 |
Re | 1.19 | 1.49 | 0.565 | 2.68 | 3.245 |
Os | 1.17 | 1.48 | 0.543 | 2.65 | 3.193 |
Ir | 1.16 | 1.468 | 0.526 | 2.628 | 3.154 |
Pt | 1.24 | 1.46 | 0.51 | 2.7 | 3.21 |
Au | 1.21 | 1.45 | 0.488 | 2.66 | 3.148 |
Hg | 1.07 | 1.34 | 0.475 | 2.41 | 2.885 |
Tl | 1.015 | 1.22 | 0.463 | 2.235 | 2.698 |
Pb | 0.96 | 1.13 | 0.45 | 2.09 | 2.54 |
Bi | 0.92 | 1.077 | 0.438 | 1.997 | 2.435 |
Po | 0.88 | 1.02 | 0.425 | 1.9 | 2.325 |
At | 0.85 | 0.98 | 0.475 | 1.83 | 2.305 |
Rn | 0.84 | 0.94 | 0.405 | 1.78 | 2.185 |
Last-modified: 2020-12-06 (日) 20:32:47