Table 3 Average coordination numbers, CNij calculated from RMC simulation. The interval where the actual coordination number was calculated is given in brackets. The error is ~2% for Si-O and ~5% for B-O. Relative abundance (in %) were calculated from RMC configuration.
From: Structural investigation of borosilicate glasses containing lanthanide ions
Atom pairs | Coordination number, CNij (atom) | |||||
|---|---|---|---|---|---|---|
Matrix- Ce10 | Matrix-Ce30 | Matrix-Nd10 | Matrix-Nd30 | Matrix-Eu10 | Matrix-Eu30 | |
Si-O | 3.82 (r1:1.40-r2:1.80) | 3.94 (r1:1.45-r2:1.80) | 3.84 (r1:1.40-r2:1.80) | 3.91 (r1:1.45-r2:1.80) | 3.83 (r1:1.40-r2:1.82) | 3.92 (r1:1.37-r2:1.80) |
2-fold O- coordination | 1.4 | — | 1.85 | — | 0.13 | 0.25 |
3-fold O- coordination | 3.15 | 1.6 | 3.17 | 2.27 | 4.25 | 2.27 |
4-fold O- coordination | 95.45 | 98.4 | 94.97 | 97.73 | 95.62 | 97.46 |
B-O | 3.35 (r1:1.30-r2:1.80) | 3.60 (r1:1.25-r2:1.80) | 3.49 (r1:1.25-r2:1.80) | 3.71 (r1:1.20-r2:1.75) | 3.44 (r1:1.25-r2:1.80) | 3.58 (r1:1.25-r2:1.75) |
2-fold O- coordination | 1.15 | 0.55 | 2.45 | — | 0.16 | 1.25 |
3-fold O- coordination | 54.55 | 39.45 | 51.35 | 27.33 | 53.10 | 44.62 |
4-fold O- coordination | 44.30 | 60 | 46.20 | 72.66 | 46.74 | 54.13 |
