Inorganic Solid Phases

C(NH₂)₃BF₄, hp ([CN₃H₆][BF₄] hp, p = 0.81(5) GPa) Crystal Structure

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General Information

Phase Label(s): [CN₃H₆][BF₄] hp
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: hR27
Space Group: 146
Phase Prototype: [CN₃H₆][BF₄]
Measurement Detail(s): automatic diffractometer; 310 (determination of cell parameters), automatic diffractometer; Agilent Technologies Xcalibur Gemini A Ultra (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 295(2) K (determination of cell and structural parameters), p = 0.81(5) GPa (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): fluoroborate
Interpretation Detail(s): complete structure determined; absolute structure determined; pressure dependence studied, full-matrix least-squares refinement on F²; 28 variables; 141 reflections; I > 2σ(I), R = 0.0362; wR = 0.0923
Sample Detail(s): single crystal (determination of cell parameters), single crystal, 0.20×0.25×0.33 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: [CN₃H₆][BF₄]
Alphabetic Formula: [BF₄][CN₃H₆]
Published Formula: C(NH₂)₃BF₄, hp
Refined Formula: BCF₄H₆N₃
Wyckoff Sequence: 146,b²a³
Z Formula Units: 3
Density: ρ = 1.85 Mg·m⁻³

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Crystallographic Data

Cell Parameters

	Published Data	Standardized Data
	Published Data	Unit Cell	Niggli-Reduced Cell
Space Group	Content available to subscribers To view content, please Log in, contact your Springer representative, or get a free trial
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_1606365

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 C(NH2)3BF4, hp ([CN3H6][BF4] hp, p = 0.81(5) GPa) Crystal Structure sd_1606365 (Springer-Verlag GmbH, Heidelberg, © 2016)

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