Inorganic Solid Phases

Fe-free kaersutite (K0.226Na0.932Ca1.734Mg4.112Ti0.643Al2.430Si5.967O22.589[OH]1.411) Crystal Structure

General Information

  • Phase Label(s): K0.226Na0.932Ca1.734Mg4.112Ti0.643Al2.430Si5.967O22.589[OH]1.411
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kaersutite
  • Pearson Symbol: mS88
  • Space Group: 12
  • Phase Prototype: Na2.08Mg5.78Al0.12Si8O22F2
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), X-rays (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; 1011 reflections; I > 5σ(I), R = 0.014
  • Sample Detail(s): kaersutite sample from synthetic, sample prepared from SiO2, MgO, Al2O3, TiO2 rutile, CaCO3, Na2CO3, K2CO3, electron microprobe analysis; (Si5.860Al2.140)(Al0.471Ti0.673Mg3.856)(Mg0.116Ca1.789Na0.094)(Na0.807K0.215)[OH1.378F0.014Cl0.003O0.605]O22, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K0.215Na0.901Ca1.789Mg3.972Ti0.673Al2.611Si5.860O22.610[OH]1.390
  • Alphabetic Formula: Al2.611Ca1.789K0.215Mg3.972Na0.901O22.610[OH]1.390Si5.860Ti0.673
  • Published Formula: Fe-free kaersutite
  • Refined Formula: Al2.56Ca1.79H1.39K0.22Mg3.98Na0.88O24Si5.91Ti0.67
  • Wyckoff Sequence: 12,j7i3h2g2ba
  • Z Formula Units: 2
  • Density: ρ = 3.10 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_1601675

  • 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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