Inorganic Solid Phases

Na0.543K0.434Ca1.916Mg3.188Fe3+1.064Ti0.515Mn0.009Al0.370Si5.878Al2.122O22(O2−)2 (K0.4Na0.6Ca1.9Mg3.4Ti0.5Fe1.1Al2.5Si5.9O24) Crystal Structure

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General Information

  • Phase Label(s): K0.4Na0.6Ca1.9Mg3.4Ti0.5Fe1.1Al2.5Si5.9O24
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): kaersutite
  • Pearson Symbol: mS86
  • Space Group: 12
  • Phase Prototype: K0.1Na0.9Ca1.7Mg2.65Ti0.2Fe1.6Al0.7(Al0.22Si0.78)8O22[OH]2
  • Measurement Detail(s): automatic diffractometer; 31 (determination of cell parameters), automatic diffractometer; General Electric XRD-6 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 1041 reflections; I > 0σ(I), R = 0.040
  • Sample Detail(s): oxy-kaersutite sample from Greenland, Qaqortoq (Julianehab), Kangerdluarssuk, sample prepared from oxy-kaersutite, chemical analysis; Na0.543K0.434Ca1.916Mg3.188Fe3+1.064Ti0.515Mn2+0.009Al0.370Si5.878Al2.122O22O2, single crystal (determination of cell parameters), single crystal, 0.040×0.095×0.230 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.4Na0.6Ca1.9Mg3.4Ti0.5Fe1.1Al2.5Si5.9O24
  • Alphabetic Formula: Al2.5Ca1.9Fe1.1K0.4Mg3.4Na0.6O24Si5.9Ti0.5
  • Published Formula: Na0.543K0.434Ca1.916Mg3.188Fe3+1.064Ti0.515Mn0.009Al0.370Si5.878Al2.122O22(O2−)2
  • Refined Formula: Al2.49Ca1.92Fe1.05K0.42Mg3.13Mn0.01Na0.54O24Si5.88Ti0.51
  • Wyckoff Sequence: 12,j7i3h2g2a
  • Z Formula Units: 2
  • Density: ρ = 3.23 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1603394

  • 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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