Back to Search
Start Over
Advances in the synthesis and structure of α-canaphite: a multitool and multiscale study.
- Source :
- CrystEngComm; 5/14/2020, Vol. 22 Issue 18, p3130-3143, 14p
- Publication Year :
- 2020
-
Abstract
- α-Canaphite (CaNa<subscript>2</subscript>P<subscript>2</subscript>O<subscript>7</subscript>·4H<subscript>2</subscript>O) is a layered calcium disodium pyrophosphate tetrahydrate phase of significant geological and potential biological interest. This study overcomes the lack of a reliable protocol to synthesize pure α-canaphite by using a novel simple and reproducible approach of double decomposition in solution at room temperature. The pure α-canaphite is then characterized from the atomic to the macroscopic level using a multitool and multiscale advanced characterization strategy, providing for the first time full resolution of the α-canaphite monoclinic structure, including the hydrogen bonding network. Synchrotron X-ray diffraction and neutron diffraction are combined with multinuclear solid state NMR experimental data and computational modeling via DFT/GIPAW calculations. Among the main characteristics of the α-canaphite structure are some strong hydrogen bonds and one of the four water molecules showing a different coordination scheme. This peculiar water molecule could be the last to leave the collapsed structure on heating, leading eventually to anhydrous α-CaNa<subscript>2</subscript>P<subscript>2</subscript>O<subscript>7</subscript> and could also be involved in the internal hydrolysis of pyrophosphate ions as it is the closest water molecule to the pyrophosphate ions. Relating such detailed structural data on α-canaphite to its physico-chemical properties is of major interest considering the possible roles of canaphite for biomedical applications. The vibrational spectra of α-canaphite (deuterated or not) are analyzed and Raman spectroscopy appears to be a promising tool for the identification/diagnosis of such microcrystals in vitro, in vivo or ex vivo. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14668033
- Volume :
- 22
- Issue :
- 18
- Database :
- Complementary Index
- Journal :
- CrystEngComm
- Publication Type :
- Academic Journal
- Accession number :
- 143176024
- Full Text :
- https://doi.org/10.1039/d0ce00132e