Inorganic Solid Phases

(Si6.056Al1.944)(Al0.496Fe3+0.505Ti0.533Cr0.001Ni0.001Mg2.548Fe2+0.914)(Mg0.095Fe2+0.091Mn2+0.017Ca1.780Na0.016)(Na0.680K0.320)O22(OH)0.846F0.034Cl0.010O1.110 (K0.5Na0.5Ca2Mg3Ti0.5FeAl2.5Si6O23[OH], p = 4.54 GPa) 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; Oxford Diffraction Xcalibur (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters), p = 4.54 GPa (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined; pressure dependence studied, least-squares refinement; 36 variables; 167 reflections; I > 4σ(I), R = 0.076
  • Sample Detail(s): kaersutite sample from U.S.A. Utah, Deadman Lake area, electron microprobe analysis; (Si6.056Al1.944)(Al0.496Fe3+0.505Ti0.533Cr0.001Ni0.001Mg2.548Fe2+0.914)(Mg0.095Fe2+0.091Mn2+0.017Ca1.780Na0.016)(Na0.680K0.320)O22(OH)0.846F0.034Cl0.010O1.110, single crystal (determination of cell parameters), single crystal, 0.080×0.150×0.200 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.3Na0.7Ca1.78Mg2.64Ti0.54Fe1.52Al2.44Si6.06O23.1[OH]0.9
  • Alphabetic Formula: Al2.44Ca1.78Fe1.52K0.3Mg2.64Na0.7O23.1[OH]0.9Si6.06Ti0.54
  • Published Formula: (Si6.056Al1.944)(Al0.496Fe3+0.505Ti0.533Cr0.001Ni0.001Mg2.548Fe2+0.914)(Mg0.095Fe2+0.091Mn2+0.017Ca1.780Na0.016)(Na0.680K0.320)O22(OH)0.846F0.034Cl0.010O1.110
  • Refined Formula: Al1.92Ca1.88Fe1.91H2K0.54Mg3.19O24Si6.08
  • Wyckoff Sequence: 12,j7i3h3ga
  • Z Formula Units: 2
  • Density: ρ = 3.40 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1224791

  • 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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