Inorganic Solid Phases

NH4Cu4Cl3(I1.87Cl0.13) ([NH4]Cu4I1.87Cl3.13) Crystal Structure

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General Information

  • Phase Label(s): [NH4]Cu4I1.87Cl3.13
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: cP80
  • Space Group: 213
  • Phase Prototype: RbCu4I2Cl3
  • Measurement Detail(s): precession photographs (determination of cell parameters), automatic diffractometer; Buerger-Supper (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): chloride, iodide
  • Interpretation Detail(s): positions of non-H atoms determined; composition dependence studied, 125 reflections, R = 0.053
  • Sample Detail(s): sample prepared from NH4Cu4Cl3(I0.5Cl0.5), single crystal (determination of cell parameters), single crystal, 0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]Cu4I1.87Cl3.13
  • Alphabetic Formula: Cl3.13Cu4I1.87[NH4]
  • Published Formula: NH4Cu4Cl3(I1.87Cl0.13)
  • Refined Formula: Cl3.13Cu3.98H4I1.87N
  • Wyckoff Sequence: 213,e2dc2a
  • Z Formula Units: 4
  • Density: ρ = 4.14 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

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1622272

  • 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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