Inorganic Solid Phases

[H5O2][cis-PF2(CN)4] ([H3O]P[CN]4F2[H2O] cis, T = 173(2) K) Crystal Structure

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General Information

  • Phase Label(s): [H3O]P[CN]4F2[H2O] cis
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: aP52
  • Space Group: 2
  • Phase Prototype: [H3O]P[CN]4F2[H2O]
  • Measurement Detail(s): automatic diffractometer; 927 (determination of cell parameters), automatic diffractometer; Bruker AXS KAPPA APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 173(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): cyanide, fluoride, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 275 variables; 1577 reflections; F2 > 2σ(F2), R = 0.0531; wR = 0.0911
  • Sample Detail(s): sample prepared from KP[CN]4F2, H3O+, chemical analysis; 24.36 wt.% C, 1.73 wt.% H, 27.38 wt.% N, single crystal (determination of cell parameters), single crystal, 0.03×0.15×0.21 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [H3O]P[CN]4F2[H2O]
  • Alphabetic Formula: [CN]4[H2O][H3O]F2P
  • Published Formula: [H5O2][cis-PF2(CN)4]
  • Refined Formula: C4F2H5N4O2P
  • Wyckoff Sequence: 2,i26
  • Z Formula Units: 4
  • Density: ρ = 1.48 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_1143523

  • 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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