Inorganic Solid Phases

C₈₆Cl₁₆·C₈₆Cl_18.55·C₈₆Cl_20.7 ([C₈₆]₃Cl_55.25, T = 100 K) Crystal Structure

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General Information

Phase Label(s): [C₈₆]₃Cl_55.25
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: mP1264
Space Group: 14
Phase Prototype: [C₈₆]₃Cl_55.25
Measurement Detail(s): automatic diffractometer; 50000 (determination of cell parameters), automatic diffractometer; Germany, Berlin, Berliner Elektronen-Speicherring Gesellschaft für Synchrotronstrahlung, BESSY reactor, BL14.2 (determination of structural parameters), X-rays, synchrotron; λ = 0.088561 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): fulleride, chloride
Interpretation Detail(s): complete structure determined, least-squares refinement; 2846 variables; 26183 reflections; I > 2σ(I), R = 0.2511; wR = 0.5678
Sample Detail(s): sample prepared from [C₈₆], VCl₄, single crystal (determination of cell parameters), single crystal, 0.01×0.01×0.03 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: [C₈₆]₃Cl_55.25
Alphabetic Formula: [C₈₆]₃Cl_55.25
Published Formula: C₈₆Cl₁₆·C₈₆Cl_18.55·C₈₆Cl_20.7
Refined Formula: C₂₅₈Cl_55.24
Wyckoff Sequence: 14,e³¹⁶
Z Formula Units: 4
Density: ρ = 1.91 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_1237436

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 C86Cl16·C86Cl18.55·C86Cl20.7 ([C86]3Cl55.25, T = 100 K) Crystal Structure sd_1237436 (Springer-Verlag GmbH, Heidelberg, © 2016)

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