Inorganic Solid Phases

(K0.094Na0.93)(Na0.15Ca1.78)(Mg4.51Fe2+0.02Al0.53Ti0.10)(Si6.56Al1.44)O22(OH)1.32F0.68 (K0.09Na1.08Ca1.78Mg4.51Ti0.1Al1.97Si6.56O22.3[OH]1.02F0.68) Crystal Structure

General Information

  • Phase Label(s): K0.09Na1.08Ca1.78Mg4.51Ti0.1Al1.97Si6.56O22.3[OH]1.02F0.68
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): pargasite
  • Pearson Symbol: mS86
  • Space Group: 12
  • Phase Prototype: K0.1Na0.9Ca1.7Mg2.65Ti0.2Fe1.6Al0.7(Al0.22Si0.78)8O22[OH]2
  • Measurement Detail(s): automatic diffractometer; 1375 (determination of cell parameters), automatic diffractometer; Bruker AXS D8 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1375 reflections, R = 0.0192; wR = 0.0503
  • Sample Detail(s): pargasite sample from Myanmar (Burma), electron microprobe analysis; (K0.094Na0.93)(Na0.15Ca1.78)(Mg4.51Fe2+0.02Al0.53Ti0.10)(Si6.56Al1.44)O22(OH)1.32F0.68, single crystal (determination of cell parameters), single crystal, 0.050×0.050×0.100 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.09Na1.08Ca1.78Mg4.51Ti0.1Al1.97Si6.56O22.3[OH]1.02F0.68
  • Alphabetic Formula: Al1.97Ca1.78F0.68[OH]1.02K0.09Mg4.51Na1.08O22.3Si6.56Ti0.1
  • Published Formula: (K0.094Na0.93)(Na0.15Ca1.78)(Mg4.51Fe2+0.02Al0.53Ti0.10)(Si6.56Al1.44)O22(OH)1.32F0.68
  • Refined Formula: Al2.02Ca1.78K0.09Mg4.52Na1.11O24Si6.46
  • Wyckoff Sequence: 12,j7i3h2g2a
  • Z Formula Units: 2
  • Density: ρ = 3.08 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_1239880

  • 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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