Inorganic Solid Phases

(K0.90Ba0.09)(Mn1.53Mg0.94Fe0.20Ti0.04Al0.29)(Si2.54Al1.46)O10[(OH)1.97F0.03] (K0.9Ba0.09Mg0.94Ti0.04Mn1.53Fe0.20Al1.75Si2.54O10[OH]2) Crystal Structure

General Information

  • Phase Label(s): K0.9Ba0.09Mg0.94Ti0.04Mn1.53Fe0.20Al1.75Si2.54O10[OH]2
  • Structure Class(es): mica family
  • Classification by Properties:
  • Mineral Name(s): shirozulite
  • Pearson Symbol: mS40
  • Space Group: 12
  • Phase Prototype: KMg3(Al0.25Si0.75)4O10([OH]0.5F0.5)2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 663 reflections; F > 4σ(F), R = 0.041; wR = 0.052
  • Sample Detail(s): shirozulite sample from Japan, Aichi Prefecture, Taguchi mine, single crystal (determination of cell parameters), single crystal, 0.06×0.10×0.16 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.9Ba0.09Mg0.94Ti0.04Mn1.53Fe0.20Al1.75Si2.54O10[OH]2
  • Alphabetic Formula: Al1.75Ba0.09Fe0.20K0.9Mg0.94Mn1.53O10[OH]2Si2.54Ti0.04
  • Published Formula: (K0.90Ba0.09)(Mn1.53Mg0.94Fe0.20Ti0.04Al0.29)(Si2.54Al1.46)O10[(OH)1.97F0.03]
  • Refined Formula: Al1.76Ba0.09Fe0.21H2K0.90Mg0.93Mn1.53O12Si2.54Ti0.03
  • Wyckoff Sequence: 12,j3i2hda
  • Z Formula Units: 2
  • Density: ρ = 3.14 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]

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_1121506

  • 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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