A commensurately modulated structure of parabutlerite

database, nuove specie, discrediti,
ridefinizioni, classificazioni, ecc.
Rispondi
Avatar utente
Marco E. Ciriotti
Messaggi: 23424
Iscritto il: ven 25 giu, 2004 11:31
Località: via San Pietro, 55 I-10073 Devesi/Cirié TO - Italy
Contatta:

A commensurately modulated structure of parabutlerite

Messaggio da Marco E. Ciriotti » dom 30 lug, 2017 10:30

Prossima pubblicazione.

Referenza:
▪ Plášil, J., Petříček, V., Majzlan, J. (2017): A commensurately modulated structure of parabutlerite, FeIIISO4(OH)·2H2O. Acta Crystallographica, B73, (in press).

Synopsis:
The structure of the ferric sulfate mineral parabutlerite was found to be commensurately modulated and was refined using a superspace approach as a commensurate (3 + 1)-dimensional case. Modulations are connected with accommodation of the best achievable geometry for the hydrogen bonds.
Marco E. Ciriotti

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

Avatar utente
Marco E. Ciriotti
Messaggi: 23424
Iscritto il: ven 25 giu, 2004 11:31
Località: via San Pietro, 55 I-10073 Devesi/Cirié TO - Italy
Contatta:

Re: A commensurately modulated structure of parabutlerite

Messaggio da Marco E. Ciriotti » mar 03 ott, 2017 14:32

Pubblicazione effettuata.

Referenza:
▪ Plášil, J., Petříček, V., Majzlan, J. (2017): A commensurately modulated structure of parabutlerite, FeIIISO4(OH)·2H2O. Acta Crystallographica, B73, 856-862.

Synopsis:
The structure of the ferric sulfate mineral parabutlerite was found to be commensurately modulated and was refined using a superspace approach as a commensurate (3 + 1)-dimensional case. Modulations are connected with accommodation of the best achievable geometry for the hydrogen bonds.
Marco E. Ciriotti

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

Avatar utente
Marco E. Ciriotti
Messaggi: 23424
Iscritto il: ven 25 giu, 2004 11:31
Località: via San Pietro, 55 I-10073 Devesi/Cirié TO - Italy
Contatta:

Re: A commensurately modulated structure of parabutlerite

Messaggio da Marco E. Ciriotti » gio 19 ott, 2017 9:29

Ora è possibile pubblicare anche l'abstract.

Referenza:
▪ Plášil, J., Petříček, V., Majzlan, J. (2017): A commensurately modulated structure of parabutlerite, FeIIISO4(OH)·2H2O. Acta Crystallographica, B73, 856-862.

Abstract:
Parabutlerite, orthorhombic FeIIISO4(OH)·2H2O, has been reinvestigated using single-crystal X-ray diffraction. The structure of parabutlerite is commensurately modulated, with a = 20.0789 (8), b = 7.4024 (7), c = 7.2294 (15) Å and q = 0.4b*. The superstructure has been determined, using a superspace approach, as having the superspace group Pnma(0β0)s0s and t0 = 1/20, and refined to R = 0.0295 for 2392 main reflections with I > 3σ(I). The structure consists of infinite chains of Fe octahedra that are linked via vertices (OH groups); these chains are encased from both sides by SO4 tetrahedra. The displacive modulation of atoms in parabutlerite is connected with a tilt of the chains around the b axis towards the adjacent chains due to the accommodation of an energetically more favorable hydrogen-bond geometry.
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 4 ospiti