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Computational study of four-fold coordinate boron in borates: assignment of edge-shared structures

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Several issues raised by the recent discovery of compounds with four-fold coordinate boron in edge-shared pairs are addressed by means of first principles computations. First, site-specific assignments are made by computing the quadrupole coupling of each boron and comparing literature values. Then, the bonding contacts in this unusual arrangement are studied through the atoms-in-molecules approach. Finally, the unusual three-fold coordinate oxygen in another high pressure borate phase is studied in the same way. All computations were per formed using the projector-augmented wave formalism.
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Document Type: Research Article

Publication date: February 1, 2012

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