Optimal PCA (pm) | Si–O bond length (Å) | ΔV/V0 (%) | \(\Delta^{{{{30} \mathord{\left/ {\vphantom {{30} {28}}} \right. \kern-\nulldelimiterspace} {28}}}} {\text{Si}}_{{{\text{Qtz - H}}_{4} {\text{SiO}}_{4} }}\) (298 K, ‰) |
---|---|---|---|
1 × 94 | 1.630 | 2.03 | 0.78 |
3 × 111 | 1.629 | 1.00 | 1.76 |
5 × 116 | 1.625 |  − 0.39 | 2.02 |