Inorganic Solid Phases

Na2(Ca,Na)(Fe3+,Cu)2(AsO4)3 (K0.32Na1.72Ca0.8Cu0.64Zn0.16Mn0.14Fe0.9Al0.26[AsO4]3) Crystal Structure

General Information

  • Phase Label(s): K0.32Na1.72Ca0.8Cu0.64Zn0.16Mn0.14Fe0.9Al0.26[AsO4]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): hatertite
  • Pearson Symbol: mS80
  • Space Group: 15
  • Phase Prototype: Na2Fe3[PO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 99 variables; 751 reflections; F > 4σ(F), R = 0.028; wR = 0.038
  • Sample Detail(s): hatertite sample from Russia, Kamchatka Peninsula, Tolbachik volcanic complex, electron microprobe analysis; (Na0.47K0.32)(Na0.84Ca0.16)(Ca0.62Na0.19Zn0.16Mn0.14)(Fe3+0.44Cu0.32Al0.13Na0.11)2[As1.01O4]3, single crystal (determination of cell parameters), single crystal, 0.10×0.14×0.18 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.32Na1.72Ca0.8Cu0.64Zn0.16Mn0.14Fe0.9Al0.26[AsO4]3
  • Alphabetic Formula: Al0.26[AsO4]3Ca0.8Cu0.64Fe0.9K0.32Mn0.14Na1.72Zn0.16
  • Published Formula: Na2(Ca,Na)(Fe3+,Cu)2(AsO4)3
  • Refined Formula: Al0.38As3Ca0.73Cu0.40Fe0.90K0.30Mn0.13Na1.69O12Zn0.32
  • Wyckoff Sequence: 15,f8e3a
  • Z Formula Units: 4
  • Density: ρ = 4.07 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]

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_1232381

  • 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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