Inorganic Solid Phases

Ca2(Na,K)(Mg,Fe)4Ti(Si6Al2)O22(OH,F)2 or (Na0.53K0.41)Ca2.06(Mg3.10Fe2+0.01Fe3+1.06Mn0.01Ti0.52Al0.34)[(Si5.87Al2.13)O22(OH,F)2] (K0.5Na0.5Ca2Mg3Ti0.5FeAl2.5Si6O23[OH]) Crystal Structure

General Information

  • Phase Label(s): K0.5Na0.5Ca2Mg3Ti0.5FeAl2.5Si6O23[OH]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kaersutite
  • Pearson Symbol: mS82
  • Space Group: 12
  • Phase Prototype: NaCa2Mg3(Mg0.5Al0.5)2(Al0.25Si0.75)8O22F2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, Centre d'Etudes Nucléaires CEN, SILOE reactor, P32 (determination of structural parameters), neutrons; λ = 0.11757 nm (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; 930 reflections; F > 2σ(F)
  • Sample Detail(s): kaersutite sample from Czech Republic, Plzen Region, Vlci Hora, electron microprobe analysis; (Na0.53K0.41)Ca2.06(Mg3.10Fe2+0.01Fe3+1.06Mn0.01Ti0.52Al0.34)((Si5.87Al2.13)O22[OH,F]2), single crystal (determination of cell parameters), single crystal, 0.85×1.30×1.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.5Na0.5Ca2Mg3Ti0.5FeAl2.5Si6O23[OH]
  • Alphabetic Formula: Al2.5Ca2FeK0.5Mg3Na0.5O23[OH]Si6Ti0.5
  • Published Formula: Ca2(Na,K)(Mg,Fe)4Ti(Si6Al2)O22(OH,F)2 or (Na0.53K0.41)Ca2.06(Mg3.10Fe2+0.01Fe3+1.06Mn0.01Ti0.52Al0.34)[(Si5.87Al2.13)O22(OH,F)2]
  • Refined Formula: Al2.46Ca2.04Fe1.07H1.02K0.41Mg3.01Mn0.02Na0.53O24Si5.88Ti0.52
  • Wyckoff Sequence: 12,j7i3h2ga
  • Z Formula Units: 2
  • Density: ρ = 3.21 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

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_1624192

  • 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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