Inorganic Solid Phases

Ba(BF₄)(PF₆) (Ba[BF₄]PF₆, T = 200 K) Crystal Structure

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General Information

Phase Label(s): Ba[BF₄]PF₆
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: hP39
Space Group: 189
Phase Prototype: Ba[BF₄]PF₆
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku AFC7R (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 200 K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): fluoroborate, fluoride
Interpretation Detail(s): complete structure determined; absolute structure determined, least-squares refinement; 43 variables; 550 reflections, R = 0.0334; wR = 0.0718
Sample Detail(s): sample prepared from Ba[BF₄]₂, Ba[PF₆]₂, single crystal (determination of cell parameters), single crystal, 0.07×0.1×0.12 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: Ba[BF₄]PF₆
Alphabetic Formula: [BF₄]BaF₆P
Published Formula: Ba(BF₄)(PF₆)
Refined Formula: BBaF₁₀P
Wyckoff Sequence: 189,lkigf³da
Z Formula Units: 3
Density: ρ = 3.30 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_1222720

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 Ba(BF4)(PF6) (Ba[BF4]PF6, T = 200 K) Crystal Structure sd_1222720 (Springer-Verlag GmbH, Heidelberg, © 2016)

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