Inorganic Solid Phases

(K1.66Rb0.07)(Na0.66Ca0.20)(Na0.43Mg0.16Mn3.50Fe2+2.86Zn0.04Ce0.01)(Ti1.56Zr0.06Nb0.37)(Si8.05Al0.16)F0.66(OH)4.00O26.34 (K1.81Na1.42Ti1.76Nb0.29Mn2.92Fe3.73Si8O26[OH]4F) Crystal Structure

General Information

  • Phase Label(s): K1.81Na1.42Ti1.76Nb0.29Mn2.92Fe3.73Si8O26[OH]4F
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kupletskite 1A
  • 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 P3 (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 = 0.0443; wR = 0.0961
  • Sample Detail(s): kupletskite sample from Canada, Quebec, Rouville County, Mt. Saint-Hilaire, electron microprobe analysis; K1.66Rb0.07Na1.09Ca0.20Mg0.16Mn3.50Fe2+2.86Zn0.04Ce0.01Ti1.56Zr0.06Nb0.37Si8.05Al0.16F0.66[OH]4.00O26.34, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K1.73Na1.43Ti1.63Nb0.37Mn3.77Fe3.13Si8O26.34[OH]4F0.66
  • Alphabetic Formula: F0.66Fe3.13K1.73Mn3.77Na1.43Nb0.37O26.34[OH]4Si8Ti1.63
  • Published Formula: (K1.66Rb0.07)(Na0.66Ca0.20)(Na0.43Mg0.16Mn3.50Fe2+2.86Zn0.04Ce0.01)(Ti1.56Zr0.06Nb0.37)(Si8.05Al0.16)F0.66(OH)4.00O26.34
  • Refined Formula: Ca0.23FH4K1.82Mn6.73Na1.16Nb0.43O30Si8Ti1.57
  • Wyckoff Sequence: 2,i24gda
  • Z Formula Units: 1
  • Density: ρ = 3.31 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_1626277

  • 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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