A Novel Sodium and Chromium Borophosphate Na{Cr[BP2O7(OH)(3)]}: Synthesis, Crystal Structure, Hydrogen Bonding, and Comparative Crystal Chemistry

Yamnova, N.A.; Aksenov, S.M.; Borovikova, E.Y.; Volkov, A.S.; Gurbanova, O.A.; Dimitrova, O.V.; Burns, P.C.

Авторы: Yamnova N.A., Aksenov S.M., Borovikova E.Yu, Volkov A.S., Gurbanova O.A., Dimitrova O.V., Burns P.C.
Журнал: Crystallography Reports
Том: 64
Номер: 2
Год издания: 2019
Издательство: Maik Nauka/Interperiodica Publishing
Местоположение издательства: Russian Federation
Первая страница: 228
Последняя страница: 238
DOI: 10.1134/S1063774519020342
Аннотация: A novel sodium and chromium borophosphate, obtained by hydrothermal synthesis in the Na2O-P2O5-B2O3-Cr2O3-H-2? system, has been investigated using X-ray diffraction and IR spectroscopy. The monoclinic cell parameters are found to be a = 10.4220(3) angstrom, b = 8.2468(2) angstrom, c = 9.2053(3) angstrom, = 116.568(4)degrees, and V = 707.63(4) angstrom(3); sp. gr. C2/?. The structure is interpreted and refined to the final reliability factor R-1 = 2.23% in the anisotropic approximation of atomic displacements using 1311 reflections, I > 2 sigma(I). The novel compound is relative to the family of alkaline borophosphates with the general formula A{M[BP2O7(OH)(3)]} (A is an alkaline or alkaline-earth element; M is a transition ???a?) and is described by the crystallochemical formula (Z = 4) Na{Cr[BP2O7(OH)(3)]}, where the compositions of borophosphate anion and microporous framework are in square brackets and braces, respectively. The presence of alternative systems of strong symmetric hydrogen bonds is established; the localization of all hydrogen atomic sites has made it possible to analyze them in detail. An additional electron density peak is found, which can be interpreted as a statistically distributed proton H+. The IR spectrum is characteristic of compounds with strong hydrogen bonding; it confirms the statistical proton distribution over subsites around the inversion center. It is suggested that representatives of this family may possess proton conductivity.
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A Novel Sodium and Chromium Borophosphate Na{Cr[BP2O7(OH)(3)]}: Synthesis, Crystal Structure, Hydrogen Bonding, and Comparative Crystal Chemistryстатья

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