Inorganic Solid Phases

(K1.72Rb0.06Cs0.01Sr0.03Na0.12)(Na0.84Ca0.16)(Na0.20Mg0.22Mn2.79Fe2+3.78Ce0.01)(Ti1.15Zr0.71Nb0.17)(Si7.80Al0.21)F0.84(OH)4.16O30.16 (K1.92Na1.27Zr0.56Ti1.44Mn1.92Fe4.98Si8O26[OH]4.12F0.88) Crystal Structure

General Information

  • Phase Label(s): K1.92Na1.27Zr0.56Ti1.44Mn1.92Fe4.98Si8O26[OH]4.12F0.88
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): astrophyllite A
  • Pearson Symbol: aP51
  • Space Group: 2
  • Phase Prototype: K2NaTi2Fe7Si8O26[OH]4([OH]0.4F0.6)
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens SMART (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement, R = 0.0621; wR = 0.0897
  • Sample Detail(s): astrophyllite sample from Canada, Labrador, Seal Lake, electron microprobe analysis; K1.72Rb0.06Cs0.01Sr0.03Na1.16Ca0.16Mg0.22Mn2.79Fe2+3.78Ce0.01Ti1.15Zr0.71Nb0.17Si7.80Al0.21F0.84[OH]4.16O26, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K1.85Na1.32Zr0.85Ti1.15Mn2.87Fe3.96Si8O26[OH]4.16F0.84
  • Alphabetic Formula: F0.84Fe3.96K1.85Mn2.87Na1.32O26[OH]4.16Si8Ti1.15Zr0.85
  • Published Formula: (K1.72Rb0.06Cs0.01Sr0.03Na0.12)(Na0.84Ca0.16)(Na0.20Mg0.22Mn2.79Fe2+3.78Ce0.01)(Ti1.15Zr0.71Nb0.17)(Si7.80Al0.21)F0.84(OH)4.16O30.16
  • Refined Formula: Ca0.24FFe6.42H4K1.90Na1.13O30Si8Ti1.15Zr0.85
  • Wyckoff Sequence: 2,i24gda
  • Z Formula Units: 1
  • Density: ρ = 3.34 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_1626259

  • 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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