Inorganic Solid Phases

K0.06Na0.51Ca1.86Mg2.87Fe1.33Al3.04Si5.92O22[OH]2 (K0.04Na1.2Ca1.76Mg3.23Fe0.69Al2.96Si6.12O22[OH]2) Crystal Structure

General Information

  • Phase Label(s): K0.04Na1.2Ca1.76Mg3.23Fe0.69Al2.96Si6.12O22[OH]2
  • 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; 20 (determination of cell parameters), automatic diffractometer; Rigaku AFC5UD (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, full-matrix least-squares refinement; 2701 reflections; I > 3σ(I), wR = 0.058
  • Sample Detail(s): pargasite sample from Parau Island, Gapson, chemical analysis; (Si5.92Al2.08)(Al0.96Ti0.02Fe3+0.39Fe2+0.94Mn0.03Mg2.87)(Ca1.86Na0.51K0.06)O23Hx, single crystal (determination of cell parameters), single crystal, 0.20×0.30×0.50 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.1Na0.5Ca1.9Mg2.9Fe1.3Al3.0Si5.9O21.5[OH]2.5
  • Alphabetic Formula: Al3.0Ca1.9Fe1.3K0.1Mg2.9Na0.5O21.5[OH]2.5Si5.9
  • Published Formula: K0.06Na0.51Ca1.86Mg2.87Fe1.33Al3.04Si5.92O22[OH]2
  • Refined Formula: Al3Ca1.86Fe1.32H3.42K0.06Mg2.86Na0.51O24Si5.96
  • Wyckoff Sequence: 12,j7i3h2g2a
  • Z Formula Units: 2
  • Density: ρ = 3.18 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_1616439

  • 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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