Inorganic Solid Phases

NaxCayCuz(Mg,Fe,Al)3(AsO4)3, x ≈ 0.8, y ≈ 0.4, z ≈ 0.4 (Na0.76Ca0.41Mg2.45Cu0.39Fe0.55[AsO4]3) Crystal Structure

General Information

  • Phase Label(s): Na0.76Ca0.41Mg2.45Cu0.39Fe0.55[AsO4]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): nickenichite
  • Pearson Symbol: mS84
  • Space Group: 15
  • Phase Prototype: Na0.76Ca0.41(Mg0.82Fe0.18)3Cu0.39[AsO4]3
  • Measurement Detail(s): automatic diffractometer; 54 (determination of cell parameters), automatic diffractometer; STOE AED2 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 102 variables; 984 reflections; F > 2σ(F), R = 0.053; wR = 0.033
  • Sample Detail(s): nickenicite sample from Germany, Rhineland-Palatinate, Eifel, Nickenicher Sattel, electron microprobe analysis; 64.3 wt.% As2O3, 17.9 wt.% MgO, 5.5 wt.% Fe2O3, 4.7 wt.% CuO, 4.6 wt.% Na2O, 2.8 wt.% CaO, 1.1 wt.% Al2O3, single crystal (determination of cell parameters), single crystal, 0.02×0.02×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.76Ca0.41Mg2.45Cu0.39Fe0.55[AsO4]3
  • Alphabetic Formula: [AsO4]3Ca0.41Cu0.39Fe0.55Mg2.45Na0.76
  • Published Formula: NaxCayCuz(Mg,Fe,Al)3(AsO4)3, x ≈ 0.8, y ≈ 0.4, z ≈ 0.4
  • Refined Formula: As3Ca0.41Cu0.39Fe0.55Mg2.45Na0.76O12
  • Wyckoff Sequence: 15,f8e4a
  • Z Formula Units: 4
  • Density: ρ = 4.04 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

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

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1611247

  • 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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