Inorganic Solid Phases

K3.2Ca1.2Ba0.2[Mn1.7Fe0.1(H2O)3.6][Ti4(Ti3.8Nb0.2)(O,OH)8][Si4O12]4·6.1H2O (K1.6Ba0.1Ca0.6Ti3.9Nb0.1Mn0.85Fe0.05Si8O24.9[OH]3.1[H2O]4.85) Crystal Structure

General Information

  • Phase Label(s): K1.6Ba0.1Ca0.6Ti3.9Nb0.1Mn0.85Fe0.05Si8O24.9[OH]3.1[H2O]4.85
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): labuntsovite-Mn
  • Pearson Symbol: mS106
  • Space Group: 8
  • Phase Prototype: K1.6Ba0.1Ca0.6Ti3.9Nb0.1Mn0.85Fe0.05Si8O24.9[OH]3.1[H2O]4.85
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Syntex P21 (determination of structural parameters), X-rays, Cu Kα; λ = 0.15418 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1385 reflections; F > 4σ(F), R = 0.058
  • Sample Detail(s): labuntsovite sample from Russia, Kola Peninsula, Khibiny massif, single crystal (determination of cell parameters), twinned crystal, 0.06×0.08×0.1 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K1.6Ba0.1Ca0.6Ti3.9Nb0.1Mn0.85Fe0.05Si8O24.9[OH]3.1[H2O]4.85
  • Alphabetic Formula: Ba0.1Ca0.6Fe0.05[H2O]4.85K1.6Mn0.85Nb0.1O24.9[OH]3.1Si8Ti3.9
  • Published Formula: K3.2Ca1.2Ba0.2[Mn1.7Fe0.1(H2O)3.6][Ti4(Ti3.8Nb0.2)(O,OH)8][Si4O12]4·6.1H2O
  • Refined Formula: Ba0.10Ca0.60Fe0.05H9.80K1.55Mn0.84Nb0.10O32.90Si8Ti3.90
  • Wyckoff Sequence: 8,b22a9
  • Z Formula Units: 2
  • Density: ρ = 2.66 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1121564

  • 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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