Inorganic Solid Phases

[K2NaMn7Ti2Si8O26(OH)4F] (RUS12) (K1.77Na1.01Ca0.33Mg0.64Ti2Mn5.92Si8O26[OH]4F) Crystal Structure

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General Information

  • Phase Label(s): K1.77Na1.01Ca0.33Mg0.64Ti2Mn5.92Si8O26[OH]4F
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): kupletskite 1A
  • Pearson Symbol: aP53
  • Space Group: 2
  • Phase Prototype: K2NaTi2Mn7Si8O26[OH]4F
  • 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; F > 4σ(F), R = 0.0406; wR = 0.1125
  • Sample Detail(s): kupletskite sample from Russia, Kola Peninsula, Lovozero massif, electron microprobe analysis; 36.35 wt.% SiO2, 27.53 wt.% MnO, 11.40 wt.% TiO2, 5.91 wt.% K2O, 2.85 wt.% H2O, 0.77 wt.% Nb2O5, 2.61 wt.% Na2O, 1.94 wt.% MgO, 1.38 wt.% CaO, 4.13 wt.% FeO et al., single crystal (determination of cell parameters), single crystal, 0.03×0.20×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K1.77Na1.01Ca0.33Mg0.64Ti2Mn5.92Si8O26[OH]4F
  • Alphabetic Formula: Ca0.33FK1.77Mg0.64Mn5.92Na1.01O26[OH]4Si8Ti2
  • Published Formula: [K2NaMn7Ti2Si8O26(OH)4F] (RUS12)
  • Refined Formula: Ca0.36FH4K2Mg0.64Mn5.93Na1.03O30Si8Ti2
  • Wyckoff Sequence: 2,i25gda
  • Z Formula Units: 1
  • Density: ρ = 3.18 Mg·m−3
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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]

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_1520686

  • 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)

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