Inorganic Solid Phases

(Si5.972Al2.028)(Al0.428Fe3+1.273Ti0.585Cr0.004Ni0.004Mg2.648Fe2+0.047Mn2+0.013)(Mg0.210Ca1.790)(Ca0.033Na0.682K0.285)O22(OH)0.070F0.043Cl0.008O1.879 (K0.5Na0.5Ca2Mg3Ti0.5FeAl2.5Si6O23[OH], p = 6.35 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 = 6.35 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; 33 variables; 128 reflections; I > 4σ(I), R = 0.099
  • Sample Detail(s): kaersutite sample from France, Massif Central, electron microprobe analysis; (Si5.972Al2.028)(Al0.428Fe3+1.273Ti0.585Cr0.004Ni0.004Mg2.648Fe2+0.047Mn2+0.013)(Mg0.210Ca1.790)(Ca0.033Na0.682K0.285)O22(OH)0.070F0.043Cl0.008O1.879, single crystal (determination of cell parameters), single crystal, 0.080×0.150×0.200 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.3Na0.7Ca1.82Mg2.86Ti0.6Fe1.32Al2.45Si5.97O23.9[OH]0.1
  • Alphabetic Formula: Al2.45Ca1.82Fe1.32K0.3Mg2.86Na0.7O23.9[OH]0.1Si5.97Ti0.6
  • Published Formula: (Si5.972Al2.028)(Al0.428Fe3+1.273Ti0.585Cr0.004Ni0.004Mg2.648Fe2+0.047Mn2+0.013)(Mg0.210Ca1.790)(Ca0.033Na0.682K0.285)O22(OH)0.070F0.043Cl0.008O1.879
  • Refined Formula: Al2Ca1.78Fe1.94Mg3.28Na1.06O24Si6
  • Wyckoff Sequence: 12,j7i3h3ga
  • Z Formula Units: 2
  • Density: ρ = 3.46 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_1224787

  • 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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