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. 2022 Dec 7;7(50):46183–46202. doi: 10.1021/acsomega.2c04319

Table 1. Selected Bond Lengths for the Studied Systems Calculated at DFT/PBE0-D3/6-311++ (d.p.).

    bond length (Å)
System Bond Before Interaction After Interaction
Al12N12–K N19–K25   2.562
Al2–N18 1.848 1.848
Al3–N22 1.848 1.849
Al12N12–Li N19–Li25   1.837
Al2–N18 1.848 1.790
Al3–N22 1.848 1.850
Al12N12–Na N18–Na25   2.268
Al2–N18 1.848 1.830
Al3–N22 1.848 1.960
Al12N12–K+ N19–K25   2.641
Al2–N18 1.848 1.864
Al3 1.848 1.834
Al12N12–Li+ N18–Li25   2.410
Al2–N18 1.848 1.866
Al3–N22 1.848 1.833
Al12N12–Na+ N18–Na25   2.245
Al2–N18 1.848 1.917
Al3–N22 1.848 1.769
Al12P12–K P16–K25   3.113
Al2–P18 2.275 2.259
Al3–P15 2.275 2.259
Al12P12–Li P16–Li25   2.410
Al2–P18 2.275 2.257
Al3–P15 2.275 2.257
Al12P12–Na P16–Na25   2.398
Al2–P18 2.275 2.273
Al3–P15 2.275 2.285
Al12P12–K+ P16–K25   3.142
Al2–P18 2.275 2.246
Al3–P15 2.275 2.246
Al12P12–Li+ P16–Li25   2.528
Al2–P18 2.275 2.238
Al3–P15 2.275 2.238
Al12P12–Na+ P16–Na25   2.765
Al2–P18 2.275 2.267
Al3–P15 2.275 2.306