Complex weblike hydrogen bonding in large “Drain Pipe” channels of wightmanite

database, nuove specie, discrediti,
ridefinizioni, classificazioni, ecc.
Rispondi
Avatar utente
Marco E. Ciriotti
Messaggi: 31675
Iscritto il: ven 25 giu, 2004 11:31
Località: via San Pietro, 55 I-10073 Devesi/Cirié TO - Italy
Contatta:

Complex weblike hydrogen bonding in large “Drain Pipe” channels of wightmanite

Messaggio da Marco E. Ciriotti » mar 15 giu, 2021 11:17

Prossima pubblicazione.

Referenza:
▪ Liebich, B.W., Kampf, A.R., Gnos, E., Schnyder, C. (2021): Complex Weblike Hydrogen Bonding in Large “Drain Pipe” Channels of Wightmanite Revealed by New X-Ray and Spectroscopic Measurements. Canadian Mineralogist, 59, (in press).

Abstract:
The wallpaper-type crystal structure of wightmanite, Mg5(BO3)O(OH)5·1–2H2O, has been reanalyzed in order to better understand the position and bonding of hydrogen atoms. Single-crystal structure refinement yielded the monoclinic I2/m unit cell a = 13.5165(18), b = 3.0981(3), c = 18.170(3)Å, ß = 91.441(6)°, and V = 760.65(17)Å3, Z = 4. Hydrogen atoms of OH groups pointing to the inside of the elliptical channels oriented parallel to [010] are arranged in the form of two overlying, a–c parallel planar pentagons. The two pentagons point in opposite directions. Hydrogen-bond analysis shows that the hydroxyl groups are linked by complex polyfurcated, intra-molecular hydrogen bonds forming a web-like network coating the walls of the channels. The longest distance between hydrogens (7.226 Å) is observed in the pentagonal planes of the channel. The anisotropically refined oxygen atoms of the zeolitic water show their strongest vibration parallel to the b axis and in the direction of the largest diameter of the elliptical channel and similarly form a complex inter-molecular hydrogen-bond system to the hydroxyl groups coating the channel walls. This complex bonding is expressed in the Raman spectrum by a broad band between 3100 and 3300 cm–1 that is assigned to the OH / H2O stretching mode and one strong band at 3661 cm–1 attributable to an OH-stretching mode. Infrared spectra also show a pronounced broad band between 3200 and 3700 cm–1 attributed to H2O and OH-stretching modes. The weak bands around 1600 cm–1 observed in the Raman and IR spectra are probably due to relatively weakly bound water in the channels.

NdR: La complessa struttura ha similarità con quella della defernite e, forse, della parthéite.
La shabynite, Mg5(BO3)(Cl,OH)2(OH)5·4H2O, potrebbe avere una struttura analoga.
Marco E. Ciriotti

«Things are interesting only in so far as they relate themselves to other things»

Rispondi

Chi c’è in linea

Visitano il forum: Nessuno e 53 ospiti