Inorganic Solid Phases

NaBaFe₄(HPO₄)₃(PO₄)₃·H₂O (H₃NaBaFe₄[PO₄]₆[H₂O]) Crystal Structure

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General Information

Phase Label(s): H₃NaBaFe₄[PO₄]₆[H₂O]
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: mP148
Space Group: 14
Phase Prototype: H₃NaBaFe₄[PO₄]₆[H₂O]
Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Rigaku AFC7R (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): orthophosphate, hydrate
Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 3557 reflections, R = 0.0346; wR = 0.0469
Sample Detail(s): sample prepared from NaOH, BaHPO₄, Fe₃O₄ (magnetite), H₃PO₄, amounts of Ba₂Fe₅[PO₄]₆[H₂O], single crystal (determination of cell parameters), single crystal, 0.10×0.12×0.19 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: H₃NaBaFe₄[PO₄]₆[H₂O]
Alphabetic Formula: BaFe₄H₃[H₂O]Na[PO₄]₆
Published Formula: NaBaFe₄(HPO₄)₃(PO₄)₃·H₂O
Refined Formula: BaFe₄H₅NaO₂₅P₆
Wyckoff Sequence: 14,e³⁷
Z Formula Units: 4
Density: ρ = 3.43 Mg·m⁻³

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Crystallographic Data

Cell Parameters

	Published Data	Standardized Data
	Published Data	Unit Cell	Niggli-Reduced Cell
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a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation	Co-ord. No.	Atomic Env.
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Published

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation
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Displacement Parameters

Isotropic

Site	Published U [nm²]	Type	Computed B_eq [nm²]
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Anisotropic

Site	U₁₁ [nm²]	U₂₂ [nm²]	U₃₃ [nm²]	U₁₂ [nm²]	U₁₃ [nm²]	U₂₃ [nm²]
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Experimental Details

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Reference

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3D Interactive Structure

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About this content

Database name

PAULING FILE Multinaries Edition – 2012

Dataset ID

sd_1904545

Copyright

©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

Chief Editor

Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

villars.mpds@bluewin.ch

Credits

SpringerMaterials Release 2016.

Project Coordinator: Shuichi Iwata

Section-Editor: Karin Cenzual (Crystal Structures)

Cite this content

Pierre Villars (Chief Editor), PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials NaBaFe4(HPO4)3(PO4)3·H2O (H3NaBaFe4[PO4]6[H2O]) Crystal Structure sd_1904545 (Springer-Verlag GmbH, Heidelberg, © 2016)

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