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Calculation of the BO3 triangle to BO4 (PO4) tetrahedron ratio for borates and borophosphates based on the O bond numbers in the anion complexes

ContributorsParthe, Erwin
Published inZeitschrift für Kristallographie. Crystalline materials, vol. 220, no. 7, p. 596-605
Publication date2005-07-01
First online date2009-09-25
Abstract

An equation is derived to calculate the BO3 triangle to BO4 (PO4 ) tetrahedron ratios in the anion complexes of borates and borophosphates from the fractions of O atoms with 1, 2, 3 and 4 single bonds to central atoms, respectively. The validity of this formula is verified on a great number of examples including hydrous and anhydrous phases and also high-pressure modifications. The equation can serve to check the agreement between structural features and reported composition of borate or borophosphate. The fractions of the different O atoms needed for the calculation are accessible from lists of interatomic distances. But for 250 borates with only half-shared O atoms and/or OH groups — a quarter of the known borates — the fractions of O atoms with one and two bonds to central atoms can be read from the chemical formula and the triangle-to-tetrahedron ratio thus be calculated directly in simple fashion.

Citation (ISO format)
PARTHE, Erwin. Calculation of the BO3 triangle to BO4 (PO4) tetrahedron ratio for borates and borophosphates based on the O bond numbers in the anion complexes. In: Zeitschrift für Kristallographie. Crystalline materials, 2005, vol. 220, n° 7, p. 596–605. doi: 10.1524/zkri.220.7.596.67108
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ISSN of the journal2194-4946
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