Hydrogen bonding in the crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2].7H2O: single-crystal X-ray study and TORQUE calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F20%3A00533260" target="_blank" >RIV/68378271:_____/20:00533260 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0311703" target="_blank" >http://hdl.handle.net/11104/0311703</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1107/S2052520620005739" target="_blank" >10.1107/S2052520620005739</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Hydrogen bonding in the crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2].7H2O: single-crystal X-ray study and TORQUE calculations

Popis výsledku v původním jazyce

The crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2].7H2O, has been refined from single-crystal XRD data 3182 unique reflections and the hydrogen-bonding scheme has been refined by theoretical calculations based on the TORQUE method. The phurcalite structure is layered, with uranyl phosphate sheets of the phosphuranylite topology which are linked by extensive hydrogen bonds across the interlayer occupied by Ca2+ cations and H2O groups. In contrast to previous studies the approach here reveals five transformer H2O groups (compared to three expected by a previous study) and two non-transformer H2O groups. One of the transformer H2O groups is, nevertheless, not linked to any metal cation, which is a less frequent type of H2O bonding in solid state compounds and minerals.

Název v anglickém jazyce

Hydrogen bonding in the crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2].7H2O: single-crystal X-ray study and TORQUE calculations

Popis výsledku anglicky

The crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2].7H2O, has been refined from single-crystal XRD data 3182 unique reflections and the hydrogen-bonding scheme has been refined by theoretical calculations based on the TORQUE method. The phurcalite structure is layered, with uranyl phosphate sheets of the phosphuranylite topology which are linked by extensive hydrogen bonds across the interlayer occupied by Ca2+ cations and H2O groups. In contrast to previous studies the approach here reveals five transformer H2O groups (compared to three expected by a previous study) and two non-transformer H2O groups. One of the transformer H2O groups is, nevertheless, not linked to any metal cation, which is a less frequent type of H2O bonding in solid state compounds and minerals.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10504 - Mineralogy

Projekt

<a href="/cs/project/GA20-11949S" target="_blank" >GA20-11949S: UNanoCryst: krystalografie a mineralogie supergenních produktů zvětrávání uraninitu v nanoměřítku</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials

ISSN

2052-5206

e-ISSN

—

Svazek periodika

76

Číslo periodika v rámci svazku

June

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

502-509

Kód UT WoS článku

000538776100019

EID výsledku v databázi Scopus

2-s2.0-85090069695