Inorganic Solid Phases

H[B(CN)4]·nH2O, n=2 or [H5O2][B(CN)4] (HB[CN]4[H2O]2, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): HB[CN]4[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tP70
  • Space Group: 118
  • Phase Prototype: HB[CN]4[H2O]2
  • Measurement Detail(s): automatic diffractometer; Bruker AXS KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 100 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 95 variables; 1740 reflections; I > 2σ(I), R = 0.0413; wR = 0.1090
  • Sample Detail(s): sample prepared from Na(B[CN]4), acidic cation exchange resin K-2629, single crystal, 0.28×0.35×0.36 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: HB[CN]4[H2O]2
  • Alphabetic Formula: B[CN]4H[H2O]2
  • Published Formula: H[B(CN)4]·nH2O, n=2 or [H5O2][B(CN)4]
  • Refined Formula: BC4H5N4O2
  • Wyckoff Sequence: 118,i8ha
  • Z Formula Units: 6
  • Density: ρ = 1.16 Mg·m−3

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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1713753

  • 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)

  • Cite this content

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