Inorganic Solid Phases

(K1.80Rb0.07Na0.01)(Na0.87Ca0.11)(Na0.45Mg0.17Mn4.47Fe2+1.81Zn0.11)(Ti1.05Zr0.04Nb0.87)(Si7.76Al0.25)F0.62(OH)4.38O26 (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 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 = 0.0490; wR = 0.0901
  • Sample Detail(s): kupletskite sample from Canada, Quebec, Rouville County, Mt. Saint-Hilaire, electron microprobe analysis; K1.80Rb0.07Na1.33Ca0.11Mg0.17Mn4.47Fe2+1.81Zn0.11Ti1.05Zr0.04Nb0.87Si7.76Al0.25F0.62[OH]4.38O26, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K1.87Na1.46Ti1.11Nb0.89Mn4.52Fe1.87Si8O26[OH]4.38F0.62
  • Alphabetic Formula: F0.62Fe1.87K1.87Mn4.52Na1.46Nb0.89O26[OH]4.38Si8Ti1.11
  • Published Formula: (K1.80Rb0.07Na0.01)(Na0.87Ca0.11)(Na0.45Mg0.17Mn4.47Fe2+1.81Zn0.11)(Ti1.05Zr0.04Nb0.87)(Si7.76Al0.25)F0.62(OH)4.38O26
  • Refined Formula: Ca0.10FH4K2Mn6.61Na1.17Nb0.89O30Si8Ti1.11
  • 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_1626269

  • 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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