Inorganic Solid Phases

K_0.86(H₃O)_0.14Fe₃(SO₄)₂(OH)₆ (K_0.5[H₃O]_0.5Fe₃[SO₄]₂[OH]₆) Crystal Structure

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General Information

Phase Label(s): K_0.5[H₃O]_0.5Fe₃[SO₄]₂[OH]₆
Structure Class(es): –
Classification by Properties: antiferromagnet AFM
Mineral Name(s): –
Pearson Symbol: hR60
Space Group: 166
Phase Prototype: KAl₃[SO₄]₂[OH]₆
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; PANalytical X'Pert PRO MPD (determination of structural parameters), X-rays, Co Kα (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): hydroxide, sulfate
Interpretation Detail(s): positions of non-H and part of H atoms determined, Rietveld refinement, R_P = 0.03668; wR_P = 0.04788
Sample Detail(s): jarosite sample from synthetic, sample prepared from Fe₂[SO₄]₃[H₂O]₅, K₂SO₄, inductive coupled plasma method; K_0.857[H₃O]_0.143Fe_2.96[SO₄]₂[OH]₆, powder (determination of cell and structural parameters)

Substance Summary

Standard Formula: K_0.86[H₃O]_0.14Fe₃[SO₄]₂[OH]₆
Alphabetic Formula: Fe₃[H₃O]_0.14K_0.86[OH]₆[SO₄]₂
Published Formula: K_0.86(H₃O)_0.14Fe₃(SO₄)₂(OH)₆
Refined Formula: Fe₃H_6.42K_0.86O_14.14S₂
Wyckoff Sequence: 166,h²ec²b
Z Formula Units: 3
Density: ρ = 3.12 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 B [nm²]	Type	Computed B_eq [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_1216873

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 K0.86(H3O)0.14Fe3(SO4)2(OH)6 (K0.5[H3O]0.5Fe3[SO4]2[OH]6) Crystal Structure sd_1216873 (Springer-Verlag GmbH, Heidelberg, © 2016)

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