Hydrogen bonding in the crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2].7H2O: single-crystal X-ray study and TORQUE calculations
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Hydrogen bonding in the crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2].7H2O: single-crystal X-ray study and TORQUE calculations
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10504 - Mineralogy
Result continuities
Project
<a href="/en/project/GA20-11949S" target="_blank" >GA20-11949S: UNanoCryst: crystallography and mineralogy of supergene weathering products of uraninite at the nanoscale</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials
ISSN
2052-5206
e-ISSN
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Volume of the periodical
76
Issue of the periodical within the volume
June
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
502-509
UT code for WoS article
000538776100019
EID of the result in the Scopus database
2-s2.0-85090069695