Inorganic Solid Phases

[β-P₄S₄(NbCl₅)₂] (NbP₂S₂Cl₅) Crystal Structure

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General Information

Phase Label(s): NbP₂S₂Cl₅
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: mP80
Space Group: 14
Phase Prototype: NbP₂S₂Cl₅
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): chloride, sulfide
Interpretation Detail(s): complete structure determined, least-squares refinement on F²; 182 variables; 2845 reflections; I > 2σ(I), R = 0.0292; wR = 0.0648
Sample Detail(s): sample prepared from P₄S₃, NbCl₅, phase purity 3 %, single crystal (determination of cell parameters), single crystal, 0.23×0.23×0.85 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: NbP₂S₂Cl₅
Alphabetic Formula: Cl₅NbP₂S₂
Published Formula: [β-P₄S₄(NbCl₅)₂]
Refined Formula: Cl₅NbP₂S₂
Wyckoff Sequence: 14,e²⁰
Z Formula Units: 8
Density: ρ = 2.48 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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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_1702692

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 [β-P4S4(NbCl5)2] (NbP2S2Cl5) Crystal Structure sd_1702692 (Springer-Verlag GmbH, Heidelberg, © 2016)

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