Inorganic Solid Phases

Ni4Cu4(CN)16(NH3)12 (CuNi[CN]4[NH3]3, T = 200 K) Crystal Structure

General Information

  • Phase Label(s): CuNi[CN]4[NH3]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP104
  • Space Group: 58
  • Phase Prototype: CuNi[CN]4[NH3]3
  • Measurement Detail(s): automatic diffractometer; 5000 (determination of cell parameters), automatic diffractometer; STOE IPDS (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 200 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide
  • Interpretation Detail(s): complete structure determined, least-squares refinement on F2; 177 variables; 1630 reflections; I > 2σ(I), R = 0.033; wR = 0.073
  • Sample Detail(s): sample prepared from CuCl2[H2O]2, NH4[OH], NiCl2[H2O]6, KCN, 17.54 wt.% C, 34.64 wt.% N, 2.89 wt.% H, single crystal (determination of cell parameters), single crystal, 0.04×0.06×0.50 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CuNi[CN]4[NH3]3
  • Alphabetic Formula: [CN]4Cu[NH3]3Ni
  • Published Formula: Ni4Cu4(CN)16(NH3)12
  • Refined Formula: C4CuH9N7Ni
  • Wyckoff Sequence: 58,h3g20
  • Z Formula Units: 8
  • Density: ρ = 1.91 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]

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_1413760

  • 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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