Dataset Information

Heptamagnesium bis-(phosphate) tetra-kis-(hydrogen phosphate) with strong hydrogen bonds: Mg(7)(PO(4))(2)(HPO(4))(4).

ABSTRACT: The title compound, Mg(7)(PO(4))(2)(HPO(4))(4), was synthesized by the hydro-thermal method. The structure is based on a framework of edge- and corner-sharing MgO(6) and MgO(4)(OH)(2) octa-hedra, an MgO(5) polyhedron, PO(4) and PO(3)(OH) tetra-hedra. All atoms are in general positions except for one Mg atom, which is located on a crystallographic inversion centre. The OH groups, bridging Mg-(OH)-P, are involved in strong hydrogen bonds. Compounds with the general formula M(7)(PO(4))(2)(HPO(4))(4) (M = Mg, Mn, Fe and Co) are all isostructural with their homologue arsenate Mg(7)(AsO(4))(2)(HAsO(4))(4).

SUBMITTER: Assani A

PROVIDER: S-EPMC3201425 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Heptamagnesium bis-(phosphate) tetra-kis-(hydrogen phosphate) with strong hydrogen bonds: Mg(7)(PO(4))(2)(HPO(4))(4).

Assani Abderrazzak A Saadi Mohamed M Zriouil Mohammed M El Ammari Lahcen L

Acta crystallographica. Section E, Structure reports online 20110914 Pt 10

The title compound, Mg(7)(PO(4))(2)(HPO(4))(4), was synthesized by the hydro-thermal method. The structure is based on a framework of edge- and corner-sharing MgO(6) and MgO(4)(OH)(2) octa-hedra, an MgO(5) polyhedron, PO(4) and PO(3)(OH) tetra-hedra. All atoms are in general positions except for one Mg atom, which is located on a crystallographic inversion centre. The OH groups, bridging Mg-(OH)-P, are involved in strong hydrogen bonds. Compounds with the general formula M(7)(PO(4))(2)(HPO(4))(4 ...[more]

PMID: 22064383

Similar Datasets

Project description:Acetylenedicarboxylic acid dihydrate (ADAD) represents a complex with strong hydrogen bonding between the carboxylic OH and the water molecule. An X-ray re-examination of the ADAD crystal structure confirms the O…O distance of the short hydrogen bonds, and clearly shows different bond lengths between the two oxygen atoms with respect to the carbon atom in the carboxyl group, indicating a neutral structure for the complex. The neutral structure was also confirmed by vibrational spectroscopy, as no proton transfer was observed. The diffraction studies also revealed two polymorph modifications: room temperature (α) and low temperature (β), with a phase transition at approximately 4.9 °C. The calculated vibrational spectra are in satisfactory agreement with the experimental spectra. A comparison of the structure and the vibrational spectra between the ADAD and the oxalic acid dihydrate reveals some interesting details. The crystal structures of both crystal hydrates are almost identical; only the O…O distances of the strongest hydrogen bonds differ by 0.08 Å. Although it was expected that a larger O…O spacing in the ADAD crystal may significantly change the infrared and Raman spectra, especially for the frequency and the shape of the acidic OH stretching vibration, both the shape and frequency are almost identical, with all subpeaks topped on the broad OH stretching vibration. The O…O distance dependent are only in- and out-of-plane OH deformations modes. The presence of polarons due to the ionized defects was not observed in the vibrational spectra of ADAD. Therefore, the origin of the broad OH band shape was explained in a similar way to the acid dimers. The anharmonicity of a potential enhances the coupling of the OH stretching with the low-frequency hydrogen bond stretching, which, in addition to the Fermi resonance, structures the band shape of the OH stretching. The fine structure found as a superposition of a broad OH stretching is attributed to Davydov coupling.

Dataset Information

Heptamagnesium bis-(phosphate) tetra-kis-(hydrogen phosphate) with strong hydrogen bonds: Mg(7)(PO(4))(2)(HPO(4))(4).

Publications

Heptamagnesium bis-(phosphate) tetra-kis-(hydrogen phosphate) with strong hydrogen bonds: Mg(7)(PO(4))(2)(HPO(4))(4).

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets