Inorganic Solid Phases

K0.69Na0.26Ca1.99Mg1.09Fe3.63Mn0.04Ti0.1Al2.31Si5.83O22(OH)0.99Cl0.91F0.1 (K0.7Na0.3Ca2Mg1.1Fe3.9Al2.2Si5.8Cl0.9O22[OH]1.1) Crystal Structure

General Information

  • Phase Label(s): K0.7Na0.3Ca2Mg1.1Fe3.9Al2.2Si5.8Cl0.9O22[OH]1.1
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): potassic-chloro-hastingsite
  • Pearson Symbol: mS84
  • Space Group: 12
  • Phase Prototype: K0.7Na0.3Ca2Mg1.1Fe3.9(Al0.55Si0.45)4Si4Cl0.9O22[OH]1.1
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku AFC5UD (determination of structural parameters), X-rays, Mo Kα (determination of cell parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, chloride
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement, R = 0.032; wR = 0.030
  • Sample Detail(s): hastingsite sample from Antarctica, West Ongul Island, Lutzow-Holm Bay, chemical analysis; K0.69Na0.26Ca1.99Mg1.09Fe3.63Mn0.04Ti0.1Al2.31Si5.83O23Hx, single crystal (determination of cell parameters), single crystal, 0.15×0.20×0.38 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.7Na0.3Ca2Mg1.1Fe3.9Al2.2Si5.8Cl0.9O22[OH]1.1
  • Alphabetic Formula: Al2.2Ca2Cl0.9Fe3.9K0.7Mg1.1Na0.3O22[OH]1.1Si5.8
  • Published Formula: K0.69Na0.26Ca1.99Mg1.09Fe3.63Mn0.04Ti0.1Al2.31Si5.83O22(OH)0.99Cl0.91F0.1
  • Refined Formula: Al2.40Ca1.99Cl0.90Fe3.77H1.10K0.69Mg1.23Na0.25O23.10Si5.60
  • Wyckoff Sequence: 12,j7i3h2gba
  • 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1813220

  • 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

    Citation copied