Inorganic Solid Phases

(K1.62Rb0.11Cs0.01Sr0.01Ba0.01Na0.18)(Na0.73Ca0.27)(Na0.34Mg0.18Mn5.51Fe2+0.19Zn0.75Ce0.03)(Ti1.92Nb0.10)(Si7.83Al0.19)F0.86(OH)4.15O26 (K1.78Na1.25Ca0.27Zn0.98Ti2Mn5.74Si8O26[OH]4.15F0.85) Crystal Structure

General Information

  • Phase Label(s): K1.78Na1.25Ca0.27Zn0.98Ti2Mn5.74Si8O26[OH]4.15F0.85
  • 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 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): complete structure determined, least-squares refinement, R = 0.0397; wR = 0.0834
  • Sample Detail(s): kupletskite sample from Canada, Quebec, Rouville County, Mt. Saint-Hilaire, electron microprobe analysis; K1.62Rb0.11Cs0.01Sr0.01Ba0.01Na1.25Ca0.27Mg0.18Mn5.51Fe2+0.19Zn0.75Ce0.03Ti1.92Nb0.10Si7.83Al0.19F0.86[OH]4.15O26, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K1.78Na1.25Ca0.27Zn0.98Ti2Mn5.74Si8O26[OH]4.15F0.85
  • Alphabetic Formula: Ca0.27F0.85K1.78Mn5.74Na1.25O26[OH]4.15Si8Ti2Zn0.98
  • Published Formula: (K1.62Rb0.11Cs0.01Sr0.01Ba0.01Na0.18)(Na0.73Ca0.27)(Na0.34Mg0.18Mn5.51Fe2+0.19Zn0.75Ce0.03)(Ti1.92Nb0.10)(Si7.83Al0.19)F0.86(OH)4.15O26
  • Refined Formula: Ca0.41FH4K1.82Mg0.30Mn5.73Na1.02O30Si8Ti2Zn0.70
  • Wyckoff Sequence: 2,i24gda
  • Z Formula Units: 1
  • Density: ρ = 3.29 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_1626274

  • 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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