Inorganic Solid Phases

(Ba0.78K0.12Pb0.07Sr0.02)Na3.02(Ca0.79Sr0.20)(Fe8.12Mg5.68Mn0.21)Al1.01(OH)2(PO4)12 (Na3.14Ba0.88Sr0.22Ca0.8Mg5.7Fe8.33Al[PO4]12[OH]2) Crystal Structure

General Information

  • Phase Label(s): Na3.14Ba0.88Sr0.22Ca0.8Mg5.7Fe8.33Al[PO4]12[OH]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): arrojadite-(BaFe)
  • Pearson Symbol: mS364
  • Space Group: 15
  • Phase Prototype: KNa4Ca(Mn0.36Fe0.64)14Al[PO4]12[OH]F
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 2846 reflections; I > 3σ(I), R = 0.066; wR = 0.073
  • Sample Detail(s): sigismundite sample from Italy, Spluga Valley, Madesimo, electron microprobe analysis; (Ba0.78K0.12Pb0.07Sr0.02)Na3.02(Ca0.79Sr0.20)(Fe8.12Mg5.68Mn0.21)Al1.01[OH]2[PO4]12, single crystal (determination of cell parameters), single crystal, 0.10×0.22×0.23 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na3.14Ba0.88Sr0.22Ca0.8Mg5.7Fe8.33Al[PO4]12[OH]2
  • Alphabetic Formula: AlBa0.88Ca0.8Fe8.33Mg5.7Na3.14[OH]2[PO4]12Sr0.22
  • Published Formula: (Ba0.78K0.12Pb0.07Sr0.02)Na3.02(Ca0.79Sr0.20)(Fe8.12Mg5.68Mn0.21)Al1.01(OH)2(PO4)12
  • Refined Formula: AlBa0.97Ca0.80Fe10.35H2Na3.26O50P12Sr0.20
  • Wyckoff Sequence: 15,f43e3ba
  • Z Formula Units: 4
  • Density: ρ = 3.54 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]

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_1220851

  • 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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