Inorganic Solid Phases

(ND₄)₂[Cu_0.987Zn_0.013(D₂O)₆](SO₄)₂ ([ND₄]₂Cu_0.995Zn_0.005[SO₄]₂[D₂O]₆) Crystal Structure

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General Information

Phase Label(s): [ND₄]₂Cu_0.995Zn_0.005[SO₄]₂[D₂O]₆
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: mP38
Space Group: 14
Phase Prototype: [NH₄]₂Mg[SO₄]₂[H₂O]₆-b
Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius MACH3 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): sulfate, hydrate-D
Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement on F, R = 0.027; wR = 0.033
Sample Detail(s): sample prepared from [ND₄]₂Cu[D₂O]₆[SO₄]₂, ZnSO₄[H₂O]₇, atomic absorption spectroscopy, single crystal (determination of cell and structural parameters)

Substance Summary

Standard Formula: [ND₄]₂Cu_0.987Zn_0.013[SO₄]₂[D₂O]₆
Alphabetic Formula: Cu_0.987[D₂O]₆[ND₄]₂[SO₄]₂Zn_0.013
Published Formula: (ND₄)₂[Cu_0.987Zn_0.013(D₂O)₆](SO₄)₂
Refined Formula: Cu_0.99D₂₀N₂O₁₄S₂Zn_0.01
Wyckoff Sequence: 14,e⁹b
Z Formula Units: 2
Density: ρ = 2.02 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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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_1904566

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 (ND4)2[Cu0.987Zn0.013(D2O)6](SO4)2 ([ND4]2Cu0.995Zn0.005[SO4]2[D2O]6) Crystal Structure sd_1904566 (Springer-Verlag GmbH, Heidelberg, © 2016)

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