Inorganic Solid Phases

(CF3)3BNH3·4H2O ([BC3F9NH3][H2O]4, T = 123 K) Crystal Structure

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General Information

  • Phase Label(s): [BC3F9NH3][H2O]4
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: oP72
  • Space Group: 33
  • Phase Prototype: [BC3F9NH3][H2O]4
  • Measurement Detail(s): automatic diffractometer; Siemens AED2 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of structural parameters), T = 123 K (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydrate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 199 variables; 2660 reflections; I > 2σ(I), R = 0.058
  • Sample Detail(s): sample prepared from anhydrous ammine complex, single crystal, 0.2×0.2×0.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [BC3F9NH3][H2O]4
  • Alphabetic Formula: BC3F9[H2O]4[NH3]
  • Published Formula: (CF3)3BNH3·4H2O
  • Refined Formula: BC3F9H11NO4
  • Wyckoff Sequence: 33,a18
  • Z Formula Units: 4
  • Density: ρ = 1.81 Mg·m−3
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Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
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.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1903620

  • 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.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

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