A single-crystal neutron diffraction study of wardite, NaAl3(PO4)2(OH)4·2H2O.
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| Title: | A single-crystal neutron diffraction study of wardite, NaAl |
|---|---|
| Authors: | Gatta, G. Diego1,2 (AUTHOR) diego.gatta@unimi.it, Guastoni, Alessandro3 (AUTHOR), Fabelo, Oscar4 (AUTHOR), Fernandez-Diaz, Maria Teresa4 (AUTHOR) |
| Source: | Physics & Chemistry of Minerals. Apr2019, Vol. 46 Issue 4, p427-435. 9p. |
| Subjects: | Neutron diffraction, Tetrahedra, Electron probe microanalysis, Hydrogen atom, Crystal structure, Hydroxyl group |
| Abstract: | The crystal structure and crystal chemistry of wardite, ideally NaAl3(PO4)2(OH)4·2H2O, was investigated by single-crystal neutron diffraction (data collected at 20 K) and electron microprobe analysis in wavelength-dispersive mode. The empirical formula of the sample used in this study is: (Na0.91Ca0.01)Σ = 0.92(Al2.97Fe3+0.05Ti0.01)Σ = 3.03(P2.10O8)(OH)4·1.74H2O. The neutron diffraction data confirm that the crystal structure of wardite can be described with a tetragonal symmetry (space group P41212, a = b = 7.0577(5) and c = 19.0559(5) Å at 20 K) and consists of sheets made of edge-sharing Na-polyhedra and Al-octahedra along with vertex-sharing Al-octahedra, parallel to (001), connected by P-tetrahedra and H bonds to form a (001) layer-type structure, which well explains the pronounced {001} cleavage of the wardite crystals. The present data show that four crystallographically independent H sites occur in the structure of wardite, two belonging to a H2O molecule (i.e., H1–O6–H2) and two forming hydroxyl groups (i.e., O5–H3 and O7–H4). The location of the hydrogen atoms allows us to define the extensive network of H bonds: the H atoms belonging to the H2O molecule form strong H bonds, whereas both the H atoms belonging to the two independent hydroxyl groups form weak interactions with bifurcated bonding schemes. As shown by the root-mean-square components of the displacement ellipsoids, oxygen and hydrogen atoms have slightly larger anisotropic displacement parameters compared to the other sites (populated by P, Al and Na). The maximum ratio of the max and min root-mean-square components of the displacement ellipsoids is observed for the protons of the hydroxyl groups, which experience bifurcated H-bonding schemes. A comparative analysis of the crystal structure of wardite and fluorowardite is also provided. [ABSTRACT FROM AUTHOR] |
| Copyright of Physics & Chemistry of Minerals is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 135822095 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: A single-crystal neutron diffraction study of wardite, NaAl<subscript>3</subscript>(PO<subscript>4</subscript>)<subscript>2</subscript>(OH)<subscript>4</subscript>·2H<subscript>2</subscript>O. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Gatta%2C+G%2E+Diego%22">Gatta, G. Diego</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> diego.gatta@unimi.it</i><br /><searchLink fieldCode="AR" term="%22Guastoni%2C+Alessandro%22">Guastoni, Alessandro</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Fabelo%2C+Oscar%22">Fabelo, Oscar</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Fernandez-Diaz%2C+Maria+Teresa%22">Fernandez-Diaz, Maria Teresa</searchLink><relatesTo>4</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Physics+%26+Chemistry+of+Minerals%22">Physics & Chemistry of Minerals</searchLink>. Apr2019, Vol. 46 Issue 4, p427-435. 9p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Neutron+diffraction%22">Neutron diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Tetrahedra%22">Tetrahedra</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+probe+microanalysis%22">Electron probe microanalysis</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+atom%22">Hydrogen atom</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Hydroxyl+group%22">Hydroxyl group</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The crystal structure and crystal chemistry of wardite, ideally NaAl3(PO4)2(OH)4·2H2O, was investigated by single-crystal neutron diffraction (data collected at 20 K) and electron microprobe analysis in wavelength-dispersive mode. The empirical formula of the sample used in this study is: (Na0.91Ca0.01)Σ = 0.92(Al2.97Fe3+0.05Ti0.01)Σ = 3.03(P2.10O8)(OH)4·1.74H2O. The neutron diffraction data confirm that the crystal structure of wardite can be described with a tetragonal symmetry (space group P41212, a = b = 7.0577(5) and c = 19.0559(5) Å at 20 K) and consists of sheets made of edge-sharing Na-polyhedra and Al-octahedra along with vertex-sharing Al-octahedra, parallel to (001), connected by P-tetrahedra and H bonds to form a (001) layer-type structure, which well explains the pronounced {001} cleavage of the wardite crystals. The present data show that four crystallographically independent H sites occur in the structure of wardite, two belonging to a H2O molecule (i.e., H1–O6–H2) and two forming hydroxyl groups (i.e., O5–H3 and O7–H4). The location of the hydrogen atoms allows us to define the extensive network of H bonds: the H atoms belonging to the H2O molecule form strong H bonds, whereas both the H atoms belonging to the two independent hydroxyl groups form weak interactions with bifurcated bonding schemes. As shown by the root-mean-square components of the displacement ellipsoids, oxygen and hydrogen atoms have slightly larger anisotropic displacement parameters compared to the other sites (populated by P, Al and Na). The maximum ratio of the max and min root-mean-square components of the displacement ellipsoids is observed for the protons of the hydroxyl groups, which experience bifurcated H-bonding schemes. A comparative analysis of the crystal structure of wardite and fluorowardite is also provided. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Physics & Chemistry of Minerals is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s00269-018-1013-7 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 427 Subjects: – SubjectFull: Neutron diffraction Type: general – SubjectFull: Tetrahedra Type: general – SubjectFull: Electron probe microanalysis Type: general – SubjectFull: Hydrogen atom Type: general – SubjectFull: Crystal structure Type: general – SubjectFull: Hydroxyl group Type: general Titles: – TitleFull: A single-crystal neutron diffraction study of wardite, NaAl3(PO4)2(OH)4·2H2O. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Gatta, G. Diego – PersonEntity: Name: NameFull: Guastoni, Alessandro – PersonEntity: Name: NameFull: Fabelo, Oscar – PersonEntity: Name: NameFull: Fernandez-Diaz, Maria Teresa IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 04 Text: Apr2019 Type: published Y: 2019 Identifiers: – Type: issn-print Value: 03421791 Numbering: – Type: volume Value: 46 – Type: issue Value: 4 Titles: – TitleFull: Physics & Chemistry of Minerals Type: main |
| ResultId | 1 |
