Inorganic Solid Phases

☐Ca2Mg3Al2Si6Al2O22(OH)2; (K0.05Na0.38)(Ca1.80Na0.05Fe2+0.15)(Mg3.65Fe2+0.18Mn0.03Fe3+0.09Al0.81Cr0.19Ti0.05)(Si6.43Al1.57)O22[(OH)1.95F0.04Cl0.01] (K0.05Na0.38Ca2Mg3.65Fe0.35Al2.57Si6.43O22[OH]2) Crystal Structure

General Information

  • Phase Label(s): K0.05Na0.38Ca2Mg3.65Fe0.35Al2.57Si6.43O22[OH]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): tschermakite
  • Pearson Symbol: mS90
  • Space Group: 12
  • Phase Prototype: Na0.86Ca2.04Mg0.16(Mg0.85Al0.15)5(Al0.26Si0.74)8O22F2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS P4 SMART APEX (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 1324 reflections; F > 4σ(F), R = 0.0325; wR = 0.0852
  • Sample Detail(s): tschermakite sample from Greenland, Fiskenaesset, electron microprobe analysis, Mössbauer spectroscopy; (K0.05Na0.38)(Ca1.80Na0.05Fe2+0.15)(Mg3.65Fe2+0.18Mn0.03Fe3+0.09Al0.81Cr0.19Ti0.05)(Si6.43Al1.57)O22[[OH]1.95F0.04Cl0.01], single crystal (determination of cell parameters), single crystal, 0.050×0.080×0.170 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.05Na0.38Ca2Mg3.65Fe0.35Al2.57Si6.43O22[OH]2
  • Alphabetic Formula: Al2.57Ca2Fe0.35K0.05Mg3.65Na0.38O22[OH]2Si6.43
  • Published Formula: ☐Ca2Mg3Al2Si6Al2O22(OH)2; (K0.05Na0.38)(Ca1.80Na0.05Fe2+0.15)(Mg3.65Fe2+0.18Mn0.03Fe3+0.09Al0.81Cr0.19Ti0.05)(Si6.43Al1.57)O22[(OH)1.95F0.04Cl0.01]
  • Refined Formula: Al2.37Ca1.80Cr0.19Fe0.49H2K0.05Mg3.66Na0.46O24Si6.44
  • Wyckoff Sequence: 12,j7i3h3g2a
  • Z Formula Units: 2
  • Density: ρ = 3.07 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]

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_1223936

  • 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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