Inorganic Solid Phases

K₂[Cu(H₂O)₆](SO₄)_2x(SeO₄)_2−2x, x= 0.78 (K₂Cu[SeO₄][SO₄][H₂O]₆, T = 85 K) Crystal Structure

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General Information

Phase Label(s): K₂Cu[SeO₄][SO₄][H₂O]₆
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: mP58
Space Group: 14
Phase Prototype: K₂Cu[SeO₄]_1.66[SO₄]_0.34[H₂O]₆
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 85 K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): sulfate, tetraoxoselenate(VI), hydrate
Interpretation Detail(s): complete structure determined; composition dependence studied; temperature dependence studied, full-matrix least-squares refinement; 158 variables; 3975 reflections; I > 4σ(I), R = 0.025; wR = 0.035
Sample Detail(s): sample prepared from K₂(Cu[H₂O]₆)[SO₄]₂, K₂(Cu[H₂O]₆)[SeO₄]₂, single crystal (determination of cell parameters), single crystal, 0.80 mm diameter (determination of structural parameters)

Substance Summary

Standard Formula: K₂Cu[SeO₄]_0.44[SO₄]_1.56[H₂O]₆
Alphabetic Formula: Cu[H₂O]₆K₂[SO₄]_1.56[SeO₄]_0.44
Published Formula: K₂[Cu(H₂O)₆](SO₄)_2x(SeO₄)_2−2x, x= 0.78
Refined Formula: CuH₁₂K₂O₁₄S_1.55Se_0.45
Wyckoff Sequence: 14,e¹⁴c
Z Formula Units: 2
Density: ρ = 2.34 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_1817358

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 K2[Cu(H2O)6](SO4)2x(SeO4)2−2x, x= 0.78 (K2Cu[SeO4][SO4][H2O]6, T = 85 K) Crystal Structure sd_1817358 (Springer-Verlag GmbH, Heidelberg, © 2016)

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