A Crystallographic Review of Alkali Borate Salts and Ab Initio Study of Borate Ions/Molecules

  • Cory C. PyeEmail author
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 31)


The crystal structures of alkali metal borate salts are reviewed. A wide diversity of structures is noted. Structures with discrete ions containing two or more boron atoms are targeted for further study with ab initio methods (HF, B3LYP, and MP2) using modest basis sets (6-31G*, 6-31+G* and 6-311+G*). The ions identified for study are: [B3O6]3−, [B3O5(OH)2]3−, [B3O4(OH)4]3−, [B3O3(OH)4], [B4O5(OH)4]2−, [B5O6(OH)4], [B2O5]4−, and [B4O9]6−. Some structurally related ions are examined, and an investigation of the diborates launched, including [B2O(OH)6]2−, observed in the magnesium salt, and [B2(OH)7], postulated as the intermediate responsible for signal exchange between borate anion and boric acid in 11B NMR. The B-O bond distances and general structures are in good agreement with both crystallographic data and previous ab initio calculations.


Crystal structure Ab initio study Alkali borate Polyborate 



CCP acknowledges ACENet for computational facilities.

Supplementary material

432170_1_En_7_MOESM1_ESM.pdf (575 kb)
Supplementary material 1 (PDF 574 kb)


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Authors and Affiliations

  1. 1.Department of ChemistrySaint Mary’s UniversityHalifaxCanada

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